Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques

被引：7

作者：

Hammond, RB

Jones, MJ

Murphy, SA

Roberts, KJ

Smith, EDL

Klapper, H

Kutzke, H

Docherty, R

Cherryman, J

Roberts, RJ

Fagan, PG

机构：

[1] Univ Bonn, Mineral Petr Inst, D-53115 Bonn, Germany

[2] Pfizer Ltd, Sandwich CT13 9NJ, Kent, England

[3] Avecia, Manchester M9 3DA, Lancs, England

[4] Astra Zeneca, Macclesfield SK10 2NA, Cheshire, England

[5] Quintiles Scotland Ltd, Edinburgh EH14 4AP, Midlothian, Scotland

[6] Heriot Watt Univ, Dept Mech & Chem Engn, Edinburgh EH14 4AS, Midlothian, Scotland

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2001年 / 356卷

关键词：

powder diffraction; structure solution; organic crystal structures; systematic search; polymorphism; molecular modeling;

D O I：

10.1080/10587250108023717

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An overview of recent work directed to the crystallographic structure solution of organic solids using a combination of X-ray powder diffraction and a grid-based direct space search for trial structures is presented. A number of study cases illustrate the application and potential of this approach. Additionally, the inherent limitations of powder diffraction as an isolated tool for structure determination are discussed together with an outline of ways to address these limitations in the future.

引用

页码：389 / 405

页数：17

共 48 条

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