Newcastle Chemical Crystallography Service

This isn't the end! They'll be reassembled and back in use elsewhere.

Is it in the reflection? 🤔

After 18 years and many thousands of crystal structures we are saying goodbye to our Oxford Diffraction Gemini diffractometer 😢 We would like to thank them for their service and wish them all the best in their new role #crystallography

No, you’re easily distracted!
#crystallography #curling #winterolympics

Four polymorphic structures of a symmetric azo dye The synthesis and structural characterisation of a symmetric azo dye, ethyl azocinnamate, via single crystal X-ray diffraction led to the discovery of four polymorphic forms. The crystals and their st...

We found four polymorphs of this azo dye compound in under six months! How many more are out there waiting to be discovered? Collab with @nclpharmacy.bsky.social in @crystengcomm.rsc.org: pubs.rsc.org/en/content/a...
#polymorphism #crystallography

Low-Temperature and High-Pressure Phase Transitions in Two 2-Amino-4′-halobenzophenones: Incommensurate Modulation and a Case of Temperature-Induced Twinning The structures of 2-amino-4′-chlorobenzophenone and 2-amino-4′-bromobenzophenone, previously determined at room temperature in the space group Pna21, have been redetermined at low-temperature revealing two different reversible phase transitions. Additionally, high-pressure X-ray diffraction studies were conducted to allow for a comparison of the behavior of these structures in response to different external stimuli. Variable temperature analyses reveal that 2-amino-4′-bromobenzophenone transitions to the monoclinic space group Pa accompanied by a nonmerohedral twinning. The monoclinic phase exhibits approximate symmetry mimicking that of the supergroup Pna21 but with a metric symmetry that precludes true Pna21 symmetry. The structure of 2-amino-4′-chlorobenzophenone transitions to an incommensurately modulated phase upon cooling. The changes in the structure are attributed to slight conformational variations and a rearrangement of the hydrogen bonding networks in the structure in response to stimuli. The phase transition for 2-amino-4′-bromobenzophenone is classified as second order and a mechanism involving multiple coincident nucleation events is inferred from the conformational change and the incidence of twinning. The transformation of 2-amino-4′-chlorobenzophenone to an incommensurate phase is proposed to arise due to thermal contraction of the structure, which allows distinct competing hydrogen bonding networks between neighboring molecules to evolve.

New publication in of a Service side-quest that turned into a nice study of temperature and pressure induced phase transitions: pubs.acs.org/doi/10.1021/... @acs.org #crystallography

Respect and kudos if you know where this is from

Not quite as neat but…

👌👌👌

Selective detection of Cu2+ in aqueous medium using an acid hydrazide-based chemosensor: experimental and DFT/TDDFT studies An acid hydrazide-based Schiff base, N'-(4-hydroxybenzylidene)picolinohydrazide (HP), was designed and synthesized in a single-step process for the selective detection of Cu2+ ions. The structure of H...

Very happy to share this excellent work in @rscadvances.rsc.org on a Schiff base chemosensor in collaboration with Jashore University of Science and Technology: pubs.rsc.org/en/content/a...

A printed meme on a window showing the caption “This is what I understood from my particle physics course. Nobody: Particle physicists:” followed by a photo of a hand slamming a large blue button labeled “New particle.”

If you ever wondered how the Standard Model got so crowded… there is a meme living rent-free in our lab that can explain. A weird bump in the data and we are three coffees deep proposing the Ultra-Super-Mega-Boson. Sometimes, physics is 99% maths, 1% “hear me out”!
#ParticlePhysics #PhysicsHumour

A really nice report on our recent @natsynth.nature.com article.
#chemsky #organosodium

Better late than never @rigakuoxfordxrd.bsky.social

Now online and open access:

Article by Roly J. Armstrong, Erli Lu, Koji Kubota, Hajime Ito & co-workers

Mechanochemical synthesis of organosodium compounds through direct sodiation of organic halides

www.nature.com/articles/s44...
#Chemsky

Reactivity of a Sodium Anion with Alkenes: 1-Electron vs 2-Electron Reductions The sodium anion (sodide) is an uncommon alkali metal species, whose reactivity has been scarcely studied, with previous reports limited to decomposition and quenching reactions of ill-characterized s...

Another great paper from Erli Lu’s group @unibirmingham.bsky.social including structures provided by the Service of products formed in reactions with sodide (Na-): pubs.acs.org/doi/full/10....

Red-Shifted Circularly Polarised Luminescence from Helically Chiral N,N,O,O-Boron Chelated Dipyrromethenes through Synthetically Facile meso-CF3 Modification In the search for red-shifted small molecule emitters of circularly polarised light, a helically chiral N,N,O,O-boron chelated dipyrromethene (BODIPY)…

And another one! Who doesn't love a BODIPY structure? Well done Aminah of the @drmichaeljhallchem.bsky.social group: www.sciencedirect.com/science/arti...

#chemsky #crystallography

Mechanochemical synthesis of organosodium compounds through direct sodiation of organic halides - Nature Synthesis A mechanochemical protocol for the direct synthesis of organosodium compounds is developed using cheap and shelf-stable sodium lumps and readily available organic halides under bulk, solvent-free cond...

Very pleased to share this new article in @natsynth.nature.com with the structure of a short-lived organosodium complex provided by the Service. Well done to all involved at @chemistryncl.bsky.social and Hokkaido University: www.nature.com/articles/s44...
#chemsky #crystallography

What's my #CSDPacked @ccdc.cam.ac.uk? (Paul G. Waddell)

Big day for people who love puns

Non-aqueous separation of lithium and sodium perchlorates by selective coordination with a hexadentate semi-flexible amine ligand Separation of lithium and sodium is a topic of substantial scientific and industrial importance. Regarding Li/Na perchlorates, which are not only environmental hazards but also useful oxidants in chem...

More great work from Erli Lu's group at @unibirmingham.bsky.social including another DETAN structure provided by the Service: pubs.rsc.org/en/content/a...
#chemsky #crystallography

Two Polymorphs of a Chiral Boranil Dye - Journal of Chemical Crystallography The chiral Boranil dye (LB(O)-Br) exhibits polymorphism forming two distinctly different structures in the solid state. Polymorph I crystallises in the space group I41/a and exhibits C-H‧‧‧O and C-H‧‧...

Another little polymorph study from the Service in the Journal of Chemical Crystallography: link.springer.com/article/10.1...
#crystallography #polymorphs

Another productive morning
#chemsky #scienceeducation

Weak hy­dro­gen bonding in the structures of three double-acyl­ated amino­anti­pyrines The structures of three doubly-acyl­ated 4-amino­anti­pyrine com­pounds where the aryl substituent is varied are reported and analysed in terms of their relative conformation, inter­molecular inter­ac...

Check out our latest collab with @indicatrix.bsky.social and Sultan Qaboos University. Three crystal structures and a lot of weak hydrogen bonds: journals.iucr.org/c/issues/202...

Weak hy­dro­gen bonding in the structures of three double-acyl­ated amino­anti­pyrines The structures of three doubly-acyl­ated 4-amino­anti­pyrine com­pounds where the aryl substituent is varied are reported and analysed in terms of their relative conformation, inter­molecular inter­actions and overall packing. The com­pounds were crystallized using the encapsulated nanodroplet crystallization (ENaCt) protocol.

M​ardiana et al.: Weak hy­dro­gen bonding in the structures of three double-acyl­ated amino­anti­pyrines #CrystalStructure #Arylation #CrystalPacking ... #IUCr https://journals.iucr.org/paper?S2053229625009581

Oh dear…

You’re better than that, BBC News.

#crystallography #diffraction

Proof of kids book in front of plant. Book looks like a composition notebook with red title „X-ray crystallography adventures!“ subtitle: cat & elephant‘s sugar crystal mystery. Two cartoons of a cat in a lab coat and an elephant in baking gear are on bottom right.

Excited to have proofs in hand of our crystallography children‘s book! Illustrated by an amazing undergrad Justine Wong!

More info coming soon…
#chemsky

A multicomponent approach for the stereoselective synthesis of atropisomeric N–N peptide analogues Peptide analogues featuring both central and N–N axial chirality were efficiently synthesised using a 4-component Ugi reaction. This method demonstrates a broad substrate scope, affording the target c...

Very happy to have contributed to this study from Roly Armstrong's group on N–N atropisomeric amides in @chemcomm.rsc.org: pubs.rsc.org/en/Content/A...
@chemistryncl.bsky.social #chemsky

You love to see it #chemsky #crystallography #dna

Crystallographic and physicochemical characterization of salcaprozoic acid: a structural basis for SNAC-enabled drug delivery systems This study presents the first com­prehensive crystallographic characterization of salcaprozoic acid (HNAC), the free acid form of salcaprozate sodium (SNAC), using single-crystal X-ray diffraction. A well-organized hy­dro­gen-bonding framework underpins the robust crystal packing and thermal stability of the com­pound. Complementary IR spectroscopy highlighted the impact of hy­dro­gen bonding on vibrational modes.

Roy et al.: Crystallographic and physicochemical characterization of salcaprozoic acid: a structural basis for SNAC-enabled drug delivery systems #SalcaprozoicAcid #SalcaprozateSodium #SNAC ... #IUCr https://journals.iucr.org/paper?S2053229625008691

Crystallographic and physicochemical characterization of salcaprozoic acid: a structural basis for SNAC-enabled drug delivery systems This study presents the first com­prehensive crystallographic characterization of salcaprozoic acid (HNAC), the free acid form of salcaprozate sodium (SNAC), using single-crystal X-ray diffraction. A ...

It's been a while but the publications are flowing again! Check our report on the structure of salcaprozoic acid in @actacrystc.iucr.org in collaboration with Oisín Kavanagh at @nclpharmacy.bsky.social: journals.iucr.org/c/issues/202...