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4,4'-[丁烷-1,4-二基双(腈基亚甲基)]二苯甲腈的第二种单斜晶多晶型物。

A second monoclinic polymorph of 4,4'-[butane-1,4-diylbis(nitrilo-methyl-idyne)]dibenzonitrile.

作者信息

Kia Reza, Fun Hoong-Kun, Kargar Hadi

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 20;64(Pt 12):o2388. doi: 10.1107/S1600536808037537.

DOI:10.1107/S1600536808037537
PMID:21581359
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2960069/
Abstract

The asymmetric unit of the title Schiff base compound, C(20)H(18)N(4), contains one half-mol-ecule, lying across a crystallographic inversion centre and adopting an E configuration with respect to the C=N bonds. The imino group is coplanar with the benzene ring with a maximun deviation of 0.096 (1) Å for the N atom. Within the molecule, the planar units are parallel but extend in opposite directions from the methylene bridge. In the crystal structure, neighbouring mol-ecules are linked together by weak inter-molecular C-H⋯N hydrogen bonds involving the cyano N atoms, forming R(2) (2)(10) ring motifs.

摘要

标题席夫碱化合物C(20)H(18)N(4)的不对称单元包含半个分子,该分子位于一个晶体学反演中心上,且相对于C=N键呈E构型。亚氨基与苯环共平面,N原子的最大偏差为0.096 (1) Å。在分子内,平面单元相互平行,但从亚甲基桥向相反方向延伸。在晶体结构中,相邻分子通过涉及氰基N原子的弱分子间C-H⋯N氢键连接在一起,形成R(2) (2)(10)环 motif。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8878/2960069/ab960e1cf1d2/e-64-o2388-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8878/2960069/db2a71d4deee/e-64-o2388-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8878/2960069/ab960e1cf1d2/e-64-o2388-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8878/2960069/db2a71d4deee/e-64-o2388-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8878/2960069/ab960e1cf1d2/e-64-o2388-fig2.jpg

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本文引用的文献

1
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Acta Crystallogr Sect E Struct Rep Online. 2008 Jul 31;64(Pt 8):m1081-2. doi: 10.1107/S1600536808023362.
2
4,4'-[Propane-1,3-diylbis(nitrilo-methyl-idyne)]dibenzonitrile.4,4'-[丙烷-1,3-二基双(腈基亚甲基)]二苯甲腈
Acta Crystallogr Sect E Struct Rep Online. 2008 Jun 25;64(Pt 7):o1335. doi: 10.1107/S1600536808018680.
3
4,4'-[2,2-Dimethyl-propane-1,3-diyl-bis(nitrilo-methyl-idyne)]dibenzonitrile.
4,4'-[2,2-二甲基丙烷-1,3-二基-双(亚氨基次甲基)]二苄腈
Acta Crystallogr Sect E Struct Rep Online. 2008 Jun 19;64(Pt 7):o1308. doi: 10.1107/S1600536808018345.
4
4,4'-[Butane-1,4-diylbis(nitrilo-methyl-idyne)]dibenzonitrile.4,4'-[丁烷-1,4-二基双(腈基亚甲基)]二苯甲腈
Acta Crystallogr Sect E Struct Rep Online. 2008 Aug 30;64(Pt 9):o1855. doi: 10.1107/S160053680802744X.
5
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A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.