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

Fortes, A.D.; (2006) The crystal structure of methanol monohydrate (CD3OD·D2O) at 160K from powder neutron diffraction. Chemical Physics Letters , 431 (4-6) pp. 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 Cmc21 (Z = 4) with unit cell dimensions a = 4.64910(2) Å, b = 14.08464(7) Å, c = 4.69358(1) Å, V = 307.340(2) Å3 (ρcalc = 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.

Type:Article
Title:The crystal structure of methanol monohydrate (CD3OD·D2O) at 160K from powder neutron diffraction
DOI:10.1016/j.cplett.2006.09.077
Publisher version:http://dx.doi.org/10.1016/j.cplett.2006.09.077
Language:English
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences

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