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‘Whole-molecule Disorder’ Refinement of 4-Tricyanovinyl-N,N-diethylaniline

‘Whole-molecule Disorder’ Refinement of 4-Tricyanovinyl-N,N-diethylaniline
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摘要 The molecule of 4-tricyanovinyl-N,N-diethylaniline is disordered about an axis that is close to the axis passing through the 1,4-carbon atoms. The disorder is a 1:1 type of disorder that involves only part of the molecule as the diethylamino substitutent and the three nitrogen atoms of the tricyanovinyl substituent are ordered. The treatment of the nearly ‘whole-molecule disorder’ by employing a small number of restraints is described. Crystal data: C15H14N4, triclinic, P , a = 7.1996(5), b = 7.7232(5), c = 12.4171(8) , α = 99.350(1), β = 94.647(1), γ = 103.312(1)o and V = 657.90(8) 3 at –173 K. The molecule of 4-tricyanovinyl-N,N-diethylaniline is disordered about an axis that is close to the axis passing through the 1,4-carbon atoms. The disorder is a 1:1 type of disorder that involves only part of the molecule as the diethylamino substitutent and the three nitrogen atoms of the tricyanovinyl substituent are ordered. The treatment of the nearly ‘whole-molecule disorder’ by employing a small number of restraints is described. Crystal data: C15H14N4, triclinic, P , a = 7.1996(5), b = 7.7232(5), c = 12.4171(8) , α = 99.350(1), β = 94.647(1), γ = 103.312(1)o and V = 657.90(8) 3 at –173 K.
作者 NG Seik Weng
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第9期1286-1288,共3页 结构化学(英文)
关键词 whole-molecule disorder whole-molecule disorder
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