Chemical Crystallography

Chemical Crystallography
People
Research
Service
CRYSTALS
Resources
- Teaching
- Twins
- Software
  - CCDC
    - Mogul
    - WebCSD
  - FPrime
  - ICSD
  - PASCal
  - PowDLL
- Useful Citations
- Other Links
Search
Contact

StructureDiffuse

Reconstructed precession image showing structured diffuse scattering

Part of a reconstructed precession image of the hhl-layer of a ferrocene anion receptor illustrating structured diffuse scattering.

Posted by Amber L. Thompson on October 7, 2011

fluoride binding crystallographic computing neutrons CRYSTALS release crystallisation teaching Chiral Selection validation radiation damage matchbOx Barluenga's Reagent thiosemicarbazones BCA DFT rotaxanes Red Kite Network modulation Friedel opposites Variable Pressure ACA least squares refinement atomic displacement parameters absolute configuration SMTK ECM errors structure-property correlations polymorphism disorder sport host-guest complexes synchrotron MOFs Variable Temperature Bragg Centenary solid state NMR diffuse scattering toolkit Outreach hydrogen bonding Difficult Data space groups CRYSTALS hydrogen Structure of the Month BIG STRUCTURES Diamond Light Source modulated structures catenanes machine learning

Research

Howard Flack and the Flack Parameter (D.J. Watkin & R.I. Cooper) Posted on: Sep 26th, 2020
Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams (A.P. Frade, P. McCabe & R.I. Cooper) Posted on: Mar 12th, 2020
A hexagonal planar transition-metal complex (M. Garçon, C. Bakewell, G. A. Sackman, A. J. P. White, R. I. Cooper, A. J. Edwards & M. R. Crimmin) Posted on: Oct 17th, 2019
Unexpected Behaviour in Derivatives of Barluenga's Reagent (L. C. F. Morgan, Y. Kim, J. N. Blandy, C. A. Murray, K. E. Christensen & A. L. Thompson) Posted on: Aug 30th, 2018
ECM31, Oviedo and ECA Crystallographic Computing School, Mieres Posted on: Aug 29th, 2018
An enhanced set of displacement parameter restraints in CRYSTALS (P. Parois, J. Arnold and R.I. Cooper) Posted on: Jun 24th, 2018
Prizes at the BCA Spring Meeting 2018 in Warwick Posted on: Apr 5th, 2018
Some Experimental Aspects of Absolute Configuration Determination using Single Crystal X-Ray Diffraction (A. L. Thompson, S. F. Jenkinson & G. W. J. Fleet) Posted on: Nov 1st, 2017
HUG and SQUEEZE: using CRYSTALS to incorporate resonant-scattering in the SQUEEZE structure factor contributions to determine absolute structure (R.I. Cooper, H.D. Flack and D.J. Watkin) Posted on: Oct 23rd, 2017
IUCr 2017 Posted on: Sep 8th, 2017
Will They Co-crystallize? (J.G.P. Wicker, L.M. Crowley, O. Robshaw, E.J. Little, S. Stokes, R.I. Cooper and S.E. Lawrence) Posted on: Jul 6th, 2017
A publicly available crystallisation data set and its application in machine learning (M. Pillong, C. Marx, P. Piechon, J.G.P. Wicker, R.I. Cooper and T. Wagner) Posted on: Jun 20th, 2017
BCA Poster Prizes for Laura and James Posted on: Apr 20th, 2017
Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor (J.G.P. Wicker and R.I. Cooper) Posted on: Nov 24th, 2016
EMC6 - The 6th Moroccan School of Crystallography Posted on: Nov 22nd, 2016
Hydrogen-Bonded Homoleptic Fluoride-Diarylurea Complexes: Structure, Reactivity, and Coordinating Power (L. Pfeifer, K. M. Engle, G. W. Pidgeon, H. A. Sparkes, A. L. Thompson, J. M. Brown & V. Gouverneur) Posted on: Sep 23rd, 2016
Why direct and post-refinement determinations of absolute structure may give different results (D.J. Watkin and R.I. Cooper) Posted on: Sep 19th, 2016
Report on the sixth blind test of organic crystal structure prediction methods (A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese ... Posted on: Aug 2nd, 2016
2016 British Crystallographic Association Meeting Posted on: Apr 8th, 2016
SCANZ 2016 Posted on: Apr 2nd, 2016

© 2021 Chemical Crystallography

Suffusion theme by Sayontan Sinha