The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 K
The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 K
复制标题
DOI：
10.1016/s0022-2860(99)00448-2
复制
发表时间：
2000-06-13
影响因子：
3.8
通讯作者：
Shankland, K
中科院分区：
文献类型：
--
作者：
Ibberson, RM;David, WIF;Shankland, K
全氘代间二甲苯，空间群Pbca，a = 10.1550（1），B = 7.4649（1），c = 16.8814（1）埃，V = 1279.72（2）埃，Z = 8，rho（calc）= 1.1021（1）g cm（-3）和全氘代对二甲苯，空间群P2（1）/n，a = 5.7337（1），B = 4.9485（1），c = 11.1385（1）埃，β = 100.7130（1）度，V = 310.52（2）埃（3），Z = 2，rho（calc）= 1.2431（1）g cm（-3），在4.5 K下已根据高分辨率中子粉末衍射数据进行了修正。利用模拟退火方法从中子粉末衍射数据解决了以前未知的间二甲苯结构，并通过使用X射线单晶数据的常规直接方法解决方案进行了验证。在Meta和帕拉化合物的结构中确定的分子间接触密切相关。(C)2000 Elsevier Science B. V.保留所有权利。
The crystal structures of perdeuterated m-xylene, space group Pbca, a = 10.1550(1), b = 7.4649(1), c = 16.8814(1) Angstrom, V = 1279.72(2) Angstrom(3), Z = 8, rho(calc) = 1.1021(1) g cm(-3) and perdeuterated p-xylene, space group P2(1)/n, a = 5.7337(1), b = 4.9485(1), c = 11.1385(1) Angstrom, beta = 100.7130(1)degrees, V = 310.52(2) Angstrom(3), Z = 2, rho(calc) = 1.2431(1)g cm(-3) at 4.5 K have been refined against high-resolution neutron powder diffraction data. The previously unknown structure of m-xylene was solved from the neutron powder diffraction data utilising a simulated annealing method and verified by a conventional Direct Methods solution using X-ray single crystal data. The inter-molecular contacts determined in the structures of the meta and para compounds are closely related. (C) 2000 Elsevier Science B.V. All rights reserved.