Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern

Jonathan C. Frost; Alan J. Leadbetter; Robert M. Richardson; Richard C. Ward; John W. Goodby; George W. Gray; G. Stuart Pawley

doi:10.1039/F29827800179

Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern

Jonathan C. Frost
, Alan J. Leadbetter^*
, Robert M. Richardson
, Richard C. Ward
, John W. Goodby
, George W. Gray
, G. Stuart Pawley

^*Corresponding author for this work

School of Physics

Research output: Contribution to journal › Article (Academic Journal) › peer-review

17 Citations (Scopus)

Abstract

The application of the constrained powder diffraction profile refinement program, EDINP, to determine the structure of the low-temperature phase (crystal II) of tertiary butyl cyanide (CD₃)₃CCN from neutron diffraction data is described. The structure has been refined at 5 and 147 K and the effect of the quality of the powder on the final parameters obtained from the refinement has been investigated. This work is the first step in a detailed investigation of structural changes through the order-disorder transition at 233 K.

Original language	English
Pages (from-to)	179-192
Number of pages	14
Journal	Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume	78
Issue number	1
DOIs	https://doi.org/10.1039/F29827800179
Publication status	Published - 1 Dec 1982

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Frost, J. C., Leadbetter, A. J., Richardson, R. M., Ward, R. C., Goodby, J. W., Gray, G. W., & Pawley, G. S. (1982). Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 78(1), 179-192. https://doi.org/10.1039/F29827800179

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title = "Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern",

abstract = "The application of the constrained powder diffraction profile refinement program, EDINP, to determine the structure of the low-temperature phase (crystal II) of tertiary butyl cyanide (CD3)3CCN from neutron diffraction data is described. The structure has been refined at 5 and 147 K and the effect of the quality of the powder on the final parameters obtained from the refinement has been investigated. This work is the first step in a detailed investigation of structural changes through the order-disorder transition at 233 K.",

author = "Frost, \{Jonathan C.\} and Leadbetter, \{Alan J.\} and Richardson, \{Robert M.\} and Ward, \{Richard C.\} and Goodby, \{John W.\} and Gray, \{George W.\} and Pawley, \{G. Stuart\}",

year = "1982",

month = dec,

day = "1",

doi = "10.1039/F29827800179",

language = "English",

volume = "78",

pages = "179--192",

journal = "Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics",

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Frost, JC, Leadbetter, AJ, Richardson, RM, Ward, RC, Goodby, JW, Gray, GW & Pawley, GS 1982, 'Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern', Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, vol. 78, no. 1, pp. 179-192. https://doi.org/10.1039/F29827800179

Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern. / Frost, Jonathan C.; Leadbetter, Alan J.; Richardson, Robert M. et al.
In: Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, Vol. 78, No. 1, 01.12.1982, p. 179-192.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

TY - JOUR

T1 - Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern

AU - Frost, Jonathan C.

AU - Leadbetter, Alan J.

AU - Richardson, Robert M.

AU - Ward, Richard C.

AU - Goodby, John W.

AU - Gray, George W.

AU - Pawley, G. Stuart

PY - 1982/12/1

Y1 - 1982/12/1

N2 - The application of the constrained powder diffraction profile refinement program, EDINP, to determine the structure of the low-temperature phase (crystal II) of tertiary butyl cyanide (CD3)3CCN from neutron diffraction data is described. The structure has been refined at 5 and 147 K and the effect of the quality of the powder on the final parameters obtained from the refinement has been investigated. This work is the first step in a detailed investigation of structural changes through the order-disorder transition at 233 K.

AB - The application of the constrained powder diffraction profile refinement program, EDINP, to determine the structure of the low-temperature phase (crystal II) of tertiary butyl cyanide (CD3)3CCN from neutron diffraction data is described. The structure has been refined at 5 and 147 K and the effect of the quality of the powder on the final parameters obtained from the refinement has been investigated. This work is the first step in a detailed investigation of structural changes through the order-disorder transition at 233 K.

UR - https://www.scopus.com/pages/publications/0343167860

U2 - 10.1039/F29827800179

DO - 10.1039/F29827800179

M3 - Article (Academic Journal)

AN - SCOPUS:0343167860

SN - 0300-9238

VL - 78

SP - 179

EP - 192

JO - Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics

JF - Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics

IS - 1

ER -

Structure determination of the low-temperature phase of tertiary butyl cyanide by the constrained profile refinement of the powder diffraction pattern

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