Crystal structures of 1,8‐bis(dimethylamino)naphthalene (DMAN) and dicarboxylic acids complexes determined from single‐crystal and powder diffraction data
Crystal structures of 1,8‐bis(dimethylamino)naphthalene (DMAN) and dicarboxylic acids complexes determined from single‐crystal and powder diffraction data
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根据单晶和粉末衍射数据确定 1,8-双（二甲氨基）萘 (DMAN) 和二羧酸络合物的晶体结构
DOI：
10.1002/crat.201500084
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发表时间：
2015
影响因子：
1.5
通讯作者：
W. Łasocha
中科院分区：
文献类型：
--
作者：
M. Oszajca;W. Nitek;A. Rafalska;W. Łasocha
合成了DMAN质子海绵与3种二元酸（dca）：戊二酸{1}、辛二酸{2}和十二烷二酸{3}的配合物。配合物{1，2}的结构是基于实验室粉末数据解决的，而{3}的结构是使用单晶方法解决的。这项研究的另一个目的是测试一些新的方法，从粉末衍射数据的有机晶体结构的解决方案，特别是与高的内部旋转自由度（dca分子）的分子的存在。使用流行的FOX程序的结构解决方案的性能进行了测试与灵活的dca分子的替代定义。
New complexes of DMAN proton sponge with 3 dicarboxylic acids (dca): glutaric {1}, suberic {2} and dodecanedioic acid {3} were obtained. The structures of the complexes {1,2} were solved on the basis of laboratory powder data, while the structure of {3} was solved using single crystal methods. The additional goal of the study was to test some new approaches to organic crystal structure solution from powder diffraction data, particularly with presence of molecules with high number of internal rotational degrees of freedom (dca molecules). Performance of structure solution using the popular FOX program was tested with alternative definitions of flexible dca molecules.