APPLICATION OF THE COMBINED MAXIMUM-ENTROPY AND LIKELIHOOD METHOD TO THE ABINITIO DETERMINATION OF AN ORGANIC-CRYSTAL STRUCTURE FROM X-RAY-POWDER DIFFRACTION DATA

M  TREMAYNE; P  LIGHTFOOT; C  GLIDEWELL; K D M  HARRIS; K  SHANKLAND; C J  GILMORE; G  BRICOGNE; P G  BRUCE

APPLICATION OF THE COMBINED MAXIMUM-ENTROPY AND LIKELIHOOD METHOD TO THE ABINITIO DETERMINATION OF AN ORGANIC-CRYSTAL STRUCTURE FROM X-RAY-POWDER DIFFRACTION DATA

M TREMAYNE, P LIGHTFOOT, C GLIDEWELL, K D M HARRIS, K SHANKLAND, C J GILMORE, G BRICOGNE, P G BRUCE

Research output: Contribution to journal › Comment/debate › peer-review

Abstract

The combined maximum entropy and likelihood method has been applied to the determination of a previously unknown organic crystal structure, toluene-p-sulfonhydrazide (p-CH3C6H4SO2NHNH2), directly from X-ray powder diffraction data. The partial structure solution obtained using the maximum entropy technique was closer to the final refined structure than was the partial structure solution generated by conventional direct methods calculations. The structure is monoclinic, P2(1)/n, a = 18.6021(6) angstrom, b = 5.6406(2) angstrom, c = 8.5356(3) angstrom, beta = 106.22(2)-degrees.

Original language	English
Pages (from-to)	1301-1302
Number of pages	2
Journal	Journal of Materials Chemistry
Volume	2
Issue number	12
Publication status	Published - Dec 1992

Keywords

CRYSTAL STRUCTURE
POWDER DIFFRACTION
MAXIMUM ENTROPY
COMBINED MAXIMIZATION
MULTISOLUTION METHOD
PHASE DETERMINATION

Cite this

@article{7c497cceb145476b9a783f3d0e8f5227,

title = "APPLICATION OF THE COMBINED MAXIMUM-ENTROPY AND LIKELIHOOD METHOD TO THE ABINITIO DETERMINATION OF AN ORGANIC-CRYSTAL STRUCTURE FROM X-RAY-POWDER DIFFRACTION DATA",

abstract = "The combined maximum entropy and likelihood method has been applied to the determination of a previously unknown organic crystal structure, toluene-p-sulfonhydrazide (p-CH3C6H4SO2NHNH2), directly from X-ray powder diffraction data. The partial structure solution obtained using the maximum entropy technique was closer to the final refined structure than was the partial structure solution generated by conventional direct methods calculations. The structure is monoclinic, P2(1)/n, a = 18.6021(6) angstrom, b = 5.6406(2) angstrom, c = 8.5356(3) angstrom, beta = 106.22(2)-degrees.",

keywords = "CRYSTAL STRUCTURE, POWDER DIFFRACTION, MAXIMUM ENTROPY, COMBINED MAXIMIZATION, MULTISOLUTION METHOD, PHASE DETERMINATION",

author = "M TREMAYNE and P LIGHTFOOT and C GLIDEWELL and HARRIS, {K D M} and K SHANKLAND and GILMORE, {C J} and G BRICOGNE and BRUCE, {P G}",

year = "1992",

month = dec,

language = "English",

volume = "2",

pages = "1301--1302",

journal = "Journal of Materials Chemistry",

issn = "0959-9428",

publisher = "Royal Society of Chemistry",

number = "12",

}

TY - JOUR

T1 - APPLICATION OF THE COMBINED MAXIMUM-ENTROPY AND LIKELIHOOD METHOD TO THE ABINITIO DETERMINATION OF AN ORGANIC-CRYSTAL STRUCTURE FROM X-RAY-POWDER DIFFRACTION DATA

AU - TREMAYNE, M

AU - LIGHTFOOT, P

AU - GLIDEWELL, C

AU - HARRIS, K D M

AU - SHANKLAND, K

AU - GILMORE, C J

AU - BRICOGNE, G

AU - BRUCE, P G

PY - 1992/12

Y1 - 1992/12

N2 - The combined maximum entropy and likelihood method has been applied to the determination of a previously unknown organic crystal structure, toluene-p-sulfonhydrazide (p-CH3C6H4SO2NHNH2), directly from X-ray powder diffraction data. The partial structure solution obtained using the maximum entropy technique was closer to the final refined structure than was the partial structure solution generated by conventional direct methods calculations. The structure is monoclinic, P2(1)/n, a = 18.6021(6) angstrom, b = 5.6406(2) angstrom, c = 8.5356(3) angstrom, beta = 106.22(2)-degrees.

AB - The combined maximum entropy and likelihood method has been applied to the determination of a previously unknown organic crystal structure, toluene-p-sulfonhydrazide (p-CH3C6H4SO2NHNH2), directly from X-ray powder diffraction data. The partial structure solution obtained using the maximum entropy technique was closer to the final refined structure than was the partial structure solution generated by conventional direct methods calculations. The structure is monoclinic, P2(1)/n, a = 18.6021(6) angstrom, b = 5.6406(2) angstrom, c = 8.5356(3) angstrom, beta = 106.22(2)-degrees.

KW - CRYSTAL STRUCTURE

KW - POWDER DIFFRACTION

KW - MAXIMUM ENTROPY

KW - COMBINED MAXIMIZATION

KW - MULTISOLUTION METHOD

KW - PHASE DETERMINATION

M3 - Comment/debate

SN - 0959-9428

VL - 2

SP - 1301

EP - 1302

JO - Journal of Materials Chemistry

JF - Journal of Materials Chemistry

IS - 12

ER -

APPLICATION OF THE COMBINED MAXIMUM-ENTROPY AND LIKELIHOOD METHOD TO THE ABINITIO DETERMINATION OF AN ORGANIC-CRYSTAL STRUCTURE FROM X-RAY-POWDER DIFFRACTION DATA

Abstract

Keywords

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