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

R. B. Hammond; M. J. Jones; S. A. Murphy; K. J. Roberts; E. D L Smith; H. Klapper; H. Kutzke; R. Docherty; J. Cherryman; R. J. Roberts; P. G. Fagan

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

R. B. Hammond, M. J. Jones, S. A. Murphy, K. J. Roberts, E. D L Smith, H. Klapper, H. Kutzke, R. Docherty, J. Cherryman, R. J. Roberts, P. G. Fagan

School of Engineering & Physical Sciences

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	389-405
Number of pages	17
Journal	Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Volume	356
Publication status	Published - 2001
Event	14th International Conference on the Chemistry of the Organic Solid State - Cambridge, United Kingdom Duration: 25 Jul 1999 → 30 Jul 1999

Keywords

Molecular modeling
Organic crystal structures
Polymorphism
Powder diffraction
Structure solution
Systematic search

Cite this

Hammond, R. B., Jones, M. J., Murphy, S. A., Roberts, K. J., Smith, E. D. L., Klapper, H., Kutzke, H., Docherty, R., Cherryman, J., Roberts, R. J., & Fagan, P. G. (2001). Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques. Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 356, 389-405.

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

abstract = "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.",

keywords = "Molecular modeling, Organic crystal structures, Polymorphism, Powder diffraction, Structure solution, Systematic search",

author = "Hammond, {R. B.} and Jones, {M. J.} and Murphy, {S. A.} and Roberts, {K. J.} and Smith, {E. D L} and H. Klapper and H. Kutzke and R. Docherty and J. Cherryman and Roberts, {R. J.} and Fagan, {P. G.}",

year = "2001",

language = "English",

volume = "356",

pages = "389--405",

journal = "Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals",

issn = "1058-725X",

publisher = "Taylor & Francis",

note = "14th International Conference on the Chemistry of the Organic Solid State, ICOSS XIV ; Conference date: 25-07-1999 Through 30-07-1999",

}

Hammond, RB, Jones, MJ, Murphy, SA, Roberts, KJ, Smith, EDL, Klapper, H, Kutzke, H, Docherty, R, Cherryman, J, Roberts, RJ & Fagan, PG 2001, 'Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques', Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, vol. 356, pp. 389-405.

Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques. / Hammond, R. B.; Jones, M. J.; Murphy, S. A. et al.
In: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 356, 2001, p. 389-405.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques

AU - Hammond, R. B.

AU - Jones, M. J.

AU - Murphy, S. A.

AU - Roberts, K. J.

AU - Smith, E. D L

AU - Klapper, H.

AU - Kutzke, H.

AU - Docherty, R.

AU - Cherryman, J.

AU - Roberts, R. J.

AU - Fagan, P. G.

PY - 2001

Y1 - 2001

N2 - 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.

AB - 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.

KW - Molecular modeling

KW - Organic crystal structures

KW - Polymorphism

KW - Powder diffraction

KW - Structure solution

KW - Systematic search

UR - http://www.scopus.com/inward/record.url?scp=0034987102&partnerID=8YFLogxK

M3 - Article

SN - 1058-725X

VL - 356

SP - 389

EP - 405

JO - Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals

JF - Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals

T2 - 14th International Conference on the Chemistry of the Organic Solid State

Y2 - 25 July 1999 through 30 July 1999

ER -

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

Abstract

Keywords

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