The determination of crystal structures

Crystallography Basics
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Fang Guo,, Eugene Y. Harris, and, V. Zhigang Pan,, Eugene Y. Kenneth D. Harris and, John Meurig Thomas. Fang Guo and, Kenneth D. Journal of the American Chemical Society , 20 , Cheung,, Simon J. Kitchin,, Kenneth D. Journal of the American Chemical Society , 48 , Harris and, Eugene Y. Journal of the American Chemical Society , 40 , Robert B. Hammond,, Caiyun Ma,, Kevin J. Roberts,, Phuong Y. Ghi, and, Robin K.

The Journal of Physical Chemistry B , 42 , Harris,, Roy L. Johnston, and, Eugene Y. Christer B. Beatty,, Maryjane Tremayne,, David M. Rowe, and, Colin C. Elaine D. Smith, , Robert B. Hammond,, Matthew J. Jones, and, Kevin J. Roberts, , John B. Mitchell and, Sarah L. Price, , Robin K. Harris and, David C. Apperley, , Julian C. Cherryman and, Robert Docherty. Miao,, A.

What is Single-crystal X-ray Diffraction

Robinson, and, R. Palmer, , B. Kariuki and, K.

Crystallographic analysis of X-ray diffraction data

The Journal of Physical Chemistry B , 6 , Hammond,, Kevin J. Roberts, and, Elaine D. Smith, , Robert Docherty. The Journal of Physical Chemistry B , 37 , Damodara M. Poojary and, Abraham Clearfield. Accounts of Chemical Research , 30 10 , Kariuki, and, Kenneth D. The Journal of Physical Chemistry B , 44 , Hammond and, Kevin J. Roberts, , Robert Docherty and, Michael Edmondson.

The Journal of Physical Chemistry B , 33 , Steven D.

Crystal Structure Determination from Experimental Powder Data

Brown,, Stephen T. Sum, and, Frederic Despagne, , Barry K. Analytical Chemistry , 68 12 , Benson M. Kariuki,, Dimple M. Zin,, Maryjane Tremayne, and, Kenneth D. Chemistry of Materials , 8 2 , Harris, , Maryjane Tremayne. Chemistry of Materials , 8 11 , Arni Sturluson, Melanie T.

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Many structures obtained in private commercial ventures to crystallize medicinally relevant proteins are not deposited in public crystallographic databases. Therefore, the measurement of the degree of crystalline gives useful data in the characterization of fibers using X-ray diffractometry. Kumar, D. X-ray diffraction has wide and various applications in the chemical, biochemical, physical, material and mineralogical sciences. Ward, L. X-ray Crystallographic Technology. Impurities in the molecules or in the crystallization solutions are often inimical to crystallization.

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Insightful classification of crystal structures using deep learning

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Global first determination of crystal structure of gastric proton pump

Schmidt, F. Diffraction and Spectroscopy of Porous Solids. John M.

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ChemPhysChem , 13 11 , Ahmed F. A time-resolved powder diffraction study of in-situ photodimerization kinetics of 9-methylanthracene using a CCD area detector and parametric Rietveld refinement. Barbara Albert. Front Matter. Stuart L. James, Christopher J. Guy Orpen, Ivan P. Parkin, William C.

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Structure determination from powder diffraction data. Aspects of validation in the structure determination of organic materials from powder X-ray diffraction data. Cheung, Scott Habershon, Kenneth D. ChemPhysChem , 8 5 , Cheung, Sarah E. David, Kenneth D. Harris, Barbara R. Conway, Peter Timmins. Structural properties of a family of hydrogen-bonded co-crystals formed between gemfibrozil and hydroxy derivatives of t-butylamine, determined directly from powder X-ray diffraction data.

Journal of Solid State Chemistry , 3 , John Meurig Thomas, Robert Raja. Designed open-structure heterogeneous catalysts for the synthesis of fine chemicals and pharmaceuticals. Caroline Mellot-Draznieks. Role of computer simulations in structure prediction and structure determination: from molecular compounds to hybrid frameworks. Journal of Materials Chemistry , 17 41 , Santu Chakraborty, Soumen Ghosh, J. Crystal and molecular structure analysis of 4-o- 4-methoxybenzoyl methyl-N- 2-pyridal -2H-1,2-benzothiazinecarboxamide-1,1-dioxide from laboratory X-ray powder data. Cheung, James A. Platts, Kenneth D.

Harris, Edwin C. Constable, Catherine E. Solid-state structural properties of 2,4,6-trimethoxybenzene derivatives, determined directly from powder X-ray diffraction data in conjunction with other techniques. Journal of Solid State Chemistry , 10 , Angewandte Chemie , 36 , Angewandte Chemie International Edition , 45 36 , Gregory A. Stephenson, Cikui Liang. Structural determination of the stable and meta-stable forms of atomoxetine HCl using single crystal and powder X-ray diffraction methods. Journal of Pharmaceutical Sciences , 95 8 , The structure of alkali halides was not so easily accepted by chemists.

There are no individual molecules, neither in diamond nor in sodium chloride: every carbon atom is linked to four carbon atoms in diamond; in sodium chloride, each chlorine is surrounded by six sodium and each sodium by six chlorine, and this throughout the volume of the crystal.

The crystal is therefore in itself a single molecule. This went strongly against the molecular theory of the chemists. The German chemist P. X-ray diffraction produced a microscope with atomic resolution that does not show the atoms themselves, but their electron distribution. It has opened the way for entirely new developments in solid-state chemistry, solid-state physics, mineralogy, geosciences, materials science, and biocrystallography. It is now used routinely in the development of new drugs.

Bragg were awarded the Nobel Prize in Physics, for their services in the analysis of crystal structure by means of X-rays. More than 20 Nobel Prizes were awarded for work using X-ray or electron diffraction, the latest being the Nobel Prize for Chemistry awarded to R.

Lefkowitz and H. He is a former President of the Internaational Union of Crysrallography Our Privacy Policy sets out how Oxford University Press handles your personal information, and your rights to object to your personal information being used for marketing to you or being processed as part of our business activities. We will only use your personal information to register you for OUPblog articles. Or subscribe to articles in the subject area by email or RSS. There is an error in the last sentence of yoru text. The Nobel prize was not awarded to R. Hughes but to R.

Lefkowitz and B. Your email address will not be published. Save my name, email, and website in this browser for the next time I comment. Early Days of X-ray Crystallography. Buy Now. Figure 1. Structure of sodium chloride. After W. Bragg With it, father and son recorded in April the first X-ray spectra, constituted by lines due to the diffraction of the characteristic lines of the anticathode of the X-ray tube by a crystal sodium chloride.

Bragg determined the structure of sodium chloride Figure 1, right.