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

Fortes, AD; (2006) The crystal structure of methanol monohydrate (CD3OD center dot D2O) at 160 K from powder neutron diffraction. CHEM PHYS LETT , 431 (4-6) 283 - 288. 10.1016/j.cplett.2006.09.077.

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Abstract

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.

Type:Article
Title:The crystal structure of methanol monohydrate (CD3OD center dot D2O) at 160 K from powder neutron diffraction
DOI:10.1016/j.cplett.2006.09.077
Keywords:PHASE, INTERSTELLAR, RELIABILITY, CRITERION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences

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