scholarly journals Surface Induced Phenytoin Polymorph. 1. Full Structure Solution by Combining Grazing Incidence X-ray Diffraction and Crystal Structure Prediction

2019 ◽  
Vol 19 (11) ◽  
pp. 6058-6066 ◽  
Author(s):  
Doris E. Braun ◽  
Arianna Rivalta ◽  
Andrea Giunchi ◽  
Natalia Bedoya-Martinez ◽  
Benedikt Schrode ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Grazing Incidence ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution ◽  
Full Structure

New similarity index for crystal structure determination from X-ray powder diagrams

2005 ◽  
Vol 38 (6) ◽  
pp. 861-866 ◽  
Author(s):  
Detlef Walter Maria Hofmann ◽  
Ludmila Kuleshova
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Structure Prediction ◽  
Similarity Index ◽  
Crystal Structure Determination ◽  
Crystal Structure Prediction ◽  
X Ray ◽  
Organic Pigments ◽  
Structure Solution ◽  
Similarity Indices

A new similarity index for automated comparison of powder diagrams is proposed. In contrast to traditionally used similarity indices, the proposed method is valid in cases of large deviations in the cell constants. The refinement according to this index closes the gap between crystal structure prediction and automated crystal structure determination. The opportunities of the new procedure have been demonstrated by crystal structure solution of un-indexed powder diagrams of some organic pigments (PY111, PR181 and Me-PR170).

Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction

2004 ◽  
Vol 126 (22) ◽  
pp. 7071-7081 ◽  
Author(s):  
Maryjane Tremayne ◽  
Leanne Grice ◽  
James C. Pyatt ◽  
Colin C. Seaton ◽  
Benson M. Kariuki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray

Structural investigation ofN,N′-methylenebisacrylamideviaX-ray diffraction assisted by crystal structure prediction

2015 ◽  
Vol 48 (2) ◽  
pp. 550-557 ◽  
Author(s):  
Claudia Graiff ◽  
Daniele Pontiroli ◽  
Laura Bergamonti ◽  
Chiara Cavallari ◽  
Pier Paolo Lottici ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Structure Prediction ◽  
Density Functional ◽  
Geometry Optimization ◽  
Lattice Energy ◽  
Strong Interactions ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray

The crystal structure ofN,N′-methylenebisacrylamide was determined through the geometry optimization of the molecular unit with density functional theory and conformational analysis, and then through the calculation of the packingviaa crystal structure prediction protocol, based on lattice energy minimization. All the calculated structures were ranked, comparing their powder pattern with the laboratory low-quality X-ray diffraction data. Rietveld refinement of the best three proposed structures allowed the most probable crystal arrangement of the molecules to be obtained. This approach was essential for disentangling the twinning problems affecting the single-crystal X-ray diffraction data, collected on samples obtainedviarecrystallization of powder, which definitely confirmed the predicted model. It was found thatN,N′-methylenebisacrylamide shows a monoclinic structure in the space groupC2/c, with lattice parametersa= 17.822 (12),b= 4.850 (3),c= 19.783 (14) Å, β = 102.370 (9)°,V= 1670 (2) Å3. Two strong interactions between the amide protons and the carbonyl groups of neighbouring molecules were found along thebaxis, determining the crystal growth in the form of wires in this direction. This work provides a further example of how computational methods may help to investigate low-quality molecular crystals with standard diffraction techniques.

Structure prediction as a tool for solution of the crystal structures of metallo-organic complexes using powder X-ray diffraction data

2002 ◽  
Vol 58 (2) ◽  
pp. 233-243 ◽  
Author(s):  
Andrew D. Bond ◽  
William Jones
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structure Prediction ◽  
X Ray Diffraction ◽  
Additional Advantage ◽  
Actual Structure ◽  
X Ray ◽  
Organic Complexes ◽  
Structure Solution ◽  
Space Approach

A simulated-annealing direct-space approach has been applied to predict the crystal structures of a series of metallo-organic complexes containing Zn, Cu and Ni. The prediction methodology generates a set of energetically reasonable crystal structures among which the actual structure is present, but it is not always possible to specify unambiguously the known crystal structure solely on the basis of energy. In each case, however, the ambiguity may be resolved by recourse to laboratory powder X-ray diffraction (PXRD) data. In this manner, structure prediction is shown to be a powerful tool for structure solution using PXRD data, with the additional advantage that indexing of the PXRD profile is not required at the outset.

Crystal Structure of Levofloxacin Anhydrates: A High-Temperature Powder X-ray Diffraction Study Versus Crystal Structure Prediction

2018 ◽  
Vol 18 (6) ◽  
pp. 3558-3568 ◽  
Author(s):  
Jennifer T. J. Freitas ◽  
Cristiane C. de Melo ◽  
Olímpia M. M. S. Viana ◽  
Fabio F. Ferreira ◽  
Antonio C. Doriguetto
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Diffraction Study ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Versus Crystal

Crystal structure determination by combined synchrotronpowder X-ray diffraction and crystal structure prediction: 1 : 1 l-ephedrined-tartrate

CrystEngComm ◽  
2013 ◽  
Vol 15 (10) ◽  
pp. 1853-1859 ◽  
Author(s):  
Han Wu ◽  
Matthew Habgood ◽  
Julia E. Parker ◽  
Nik Reeves-McLaren ◽  
Jeremy K. Cockcroft ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Structure Prediction ◽  
Crystal Structure Determination ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray

Crystal structure of oligothiophene thin films characterized by two-dimensional grazing incidence X-ray diffraction

2013 ◽  
Vol 53 (1S) ◽  
pp. 01AD01 ◽  
Author(s):  
Takeshi Watanabe ◽  
Tomoyuki Koganezawa ◽  
Mamoru Kikuchi ◽  
Christine Videlot-Ackermann ◽  
Jörg Ackermann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thin Films ◽  
Grazing Incidence ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Machine Learning-based Crystal Structure Prediction for X-Ray Microdiffraction

2018 ◽  
Vol 24 (S2) ◽  
pp. 144-145 ◽  
Author(s):  
Yuta Suzuki ◽  
Hideitsu Hino ◽  
Yasuo Takeichi ◽  
Takafumi Hawai ◽  
Masato Kotsugi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Machine Learning ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray

scholarly journals ROY revisited, again: the eighth solved structure

2018 ◽  
Vol 211 ◽  
pp. 477-491 ◽  
Author(s):  
Melissa Tan ◽  
Alexander G. Shtukenberg ◽  
Shengcai Zhu ◽  
Wenqian Xu ◽  
Eric Dooryhee ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray ◽  
Prediction Algorithms

X-ray powder diffraction and crystal structure prediction algorithms are used in synergy to establish the crystal structure of the eighth polymorph of ROY, form R05.

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