Accurate determination of hydrogen atom positions in α-toluene by neutron powder diffraction

R. M. Ibberson; W. I.F. David; M. Prager

doi:10.1039/C39920001438

Accurate determination of hydrogen atom positions in α-toluene by neutron powder diffraction

R. M. Ibberson, W. I.F. David, M. Prager

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12 Scopus citations

Abstract

The state of the art in powder diffraction structure analysis is demonstrated by a full crystal structure refinement of toluene (V_c = 1116.21 Å³) using high resolution neutron powder diffraction data that involves the accurate refinement of 274 parameters which include 48 hydrogen atom coordinates and 180 atomic displacement parameters.

Original language	English
Pages (from-to)	1438-1439
Number of pages	2
Journal	Journal of the Chemical Society, Chemical Communications
Issue number	19
DOIs	https://doi.org/10.1039/C39920001438
State	Published - 1992
Externally published	Yes

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title = "Accurate determination of hydrogen atom positions in α-toluene by neutron powder diffraction",

abstract = "The state of the art in powder diffraction structure analysis is demonstrated by a full crystal structure refinement of toluene (Vc = 1116.21 {\AA}3) using high resolution neutron powder diffraction data that involves the accurate refinement of 274 parameters which include 48 hydrogen atom coordinates and 180 atomic displacement parameters.",

author = "Ibberson, {R. M.} and David, {W. I.F.} and M. Prager",

year = "1992",

doi = "10.1039/C39920001438",

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journal = "Journal of the Chemical Society, Chemical Communications",

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AU - Ibberson, R. M.

AU - David, W. I.F.

AU - Prager, M.

PY - 1992

Y1 - 1992

N2 - The state of the art in powder diffraction structure analysis is demonstrated by a full crystal structure refinement of toluene (Vc = 1116.21 Å3) using high resolution neutron powder diffraction data that involves the accurate refinement of 274 parameters which include 48 hydrogen atom coordinates and 180 atomic displacement parameters.

AB - The state of the art in powder diffraction structure analysis is demonstrated by a full crystal structure refinement of toluene (Vc = 1116.21 Å3) using high resolution neutron powder diffraction data that involves the accurate refinement of 274 parameters which include 48 hydrogen atom coordinates and 180 atomic displacement parameters.

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U2 - 10.1039/C39920001438

DO - 10.1039/C39920001438

M3 - Article

AN - SCOPUS:37049067821

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SP - 1438

EP - 1439

JO - Journal of the Chemical Society, Chemical Communications

JF - Journal of the Chemical Society, Chemical Communications

IS - 19

ER -

Accurate determination of hydrogen atom positions in α-toluene by neutron powder diffraction

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