A combination of X-ray single-crystal diffraction and Monte Carlo structure solution from X-ray powder diffraction data, in a structural investigation of 5-bromonicotinic acid and solvates thereof

CB Aakeroy; AM Beatty; Maryjane Tremayne; DM Rowe; Colin Seaton

doi:10.1021/cg015536q

A combination of X-ray single-crystal diffraction and Monte Carlo structure solution from X-ray powder diffraction data, in a structural investigation of 5-bromonicotinic acid and solvates thereof

CB Aakeroy, AM Beatty, Maryjane Tremayne, DM Rowe, Colin Seaton

Chemistry

Research output: Contribution to journal › Article

33 Citations (Scopus)

Abstract

The crystal structures of 5-bromonicotinic acid ethylacetate 1, 5-bromonicotinic acid acetonitrile 2, and 5-bromonicotinic acid methanol 3 (all of which were obtained from single-crystal data) and of 5-bromonicotinic acid 4 (solved from powder diffraction data using a direct-space method based on the Monte Carlo technique) are presented; in 1-3, heteromeric N-H...O/C-H...O hydrogen-bonds lead to infinite polar chains of 5-bromonicotinic acid, whereas in 4, the principal noncovalent connector (head-to-head acid...acid hydrogen bonds) generates centrosymmetric dimers.

Original language	English
Pages (from-to)	377-382
Number of pages	6
Journal	Crystal Growth and Design
Volume	1
Issue number	5
DOIs	https://doi.org/10.1021/cg015536q
Publication status	Published - 1 Sept 2001

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title = "A combination of X-ray single-crystal diffraction and Monte Carlo structure solution from X-ray powder diffraction data, in a structural investigation of 5-bromonicotinic acid and solvates thereof",

abstract = "The crystal structures of 5-bromonicotinic acid ethylacetate 1, 5-bromonicotinic acid acetonitrile 2, and 5-bromonicotinic acid methanol 3 (all of which were obtained from single-crystal data) and of 5-bromonicotinic acid 4 (solved from powder diffraction data using a direct-space method based on the Monte Carlo technique) are presented; in 1-3, heteromeric N-H...O/C-H...O hydrogen-bonds lead to infinite polar chains of 5-bromonicotinic acid, whereas in 4, the principal noncovalent connector (head-to-head acid...acid hydrogen bonds) generates centrosymmetric dimers.",

author = "CB Aakeroy and AM Beatty and Maryjane Tremayne and DM Rowe and Colin Seaton",

year = "2001",

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A combination of X-ray single-crystal diffraction and Monte Carlo structure solution from X-ray powder diffraction data, in a structural investigation of 5-bromonicotinic acid and solvates thereof. / Aakeroy, CB; Beatty, AM; Tremayne, Maryjane et al.
In: Crystal Growth and Design, Vol. 1, No. 5, 01.09.2001, p. 377-382.

Research output: Contribution to journal › Article

TY - JOUR

T1 - A combination of X-ray single-crystal diffraction and Monte Carlo structure solution from X-ray powder diffraction data, in a structural investigation of 5-bromonicotinic acid and solvates thereof

AU - Aakeroy, CB

AU - Beatty, AM

AU - Tremayne, Maryjane

AU - Rowe, DM

AU - Seaton, Colin

PY - 2001/9/1

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N2 - The crystal structures of 5-bromonicotinic acid ethylacetate 1, 5-bromonicotinic acid acetonitrile 2, and 5-bromonicotinic acid methanol 3 (all of which were obtained from single-crystal data) and of 5-bromonicotinic acid 4 (solved from powder diffraction data using a direct-space method based on the Monte Carlo technique) are presented; in 1-3, heteromeric N-H...O/C-H...O hydrogen-bonds lead to infinite polar chains of 5-bromonicotinic acid, whereas in 4, the principal noncovalent connector (head-to-head acid...acid hydrogen bonds) generates centrosymmetric dimers.

AB - The crystal structures of 5-bromonicotinic acid ethylacetate 1, 5-bromonicotinic acid acetonitrile 2, and 5-bromonicotinic acid methanol 3 (all of which were obtained from single-crystal data) and of 5-bromonicotinic acid 4 (solved from powder diffraction data using a direct-space method based on the Monte Carlo technique) are presented; in 1-3, heteromeric N-H...O/C-H...O hydrogen-bonds lead to infinite polar chains of 5-bromonicotinic acid, whereas in 4, the principal noncovalent connector (head-to-head acid...acid hydrogen bonds) generates centrosymmetric dimers.

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DO - 10.1021/cg015536q

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SN - 1528-7505

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JO - Crystal Growth and Design

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IS - 5

ER -

A combination of X-ray single-crystal diffraction and Monte Carlo structure solution from X-ray powder diffraction data, in a structural investigation of 5-bromonicotinic acid and solvates thereof

Abstract

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