The crystal structure of methanol monohydrate (CD3OD•D2O) at 160 K from powder neutron diffraction

被引：10
作者：
Fortes, A. D. [1 ]
机构：
[1] UCL, Dept Earth Sci, London WC1E 6BT, England
来源：
CHEMICAL PHYSICS LETTERS | 2006年 / 431卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2006.09.077
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structure of methanol monohydrate at 160 K has been solved from powder neutron diffraction data by ab initio methods. The crystal is orthorhombic, space-group Cmc2(1) (Z = 4) with unit cell dimensions a = 4.64910(2) angstrom, b = 14.08464(7) angstrom, c = 4.69358(1) angstrom V = 307.340(2) angstrom(3) (rho(calc) = 1212.29(1) kg m(-3)) at 160 K. The structure consists of water-water chains, linked by ordered hydrogen bonds extending along the c-axis, which cross link methanol-water chains with disordered hydrogen bonds along the a-axis. These perpendicular chains form sheets which are stacked parallel to the b-axis. (c) 2006 Elsevier B.V. All rights reserved.
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页码：283 / 288
页数：6
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