Yang Wei, Qiu Qi-Ming, Zhou Li-Li, Jin Qiong-Hua, Zhang Cun-Lin
Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3250-1. doi: 10.1107/S1600536811047039. Epub 2011 Nov 9.
The title compound, C(16)H(6)N(6), is a polymorph of the previously reported structure [Kozlov & Goldberg (2008 ▶). Acta Cryst. C64, o498-o501]. Unlike the previously reported monoclinic polymorph (space group P2(1)/c, Z = 8), the title compound reveals ortho-rhom-bic symmetry (space group Pnma, Z = 4). The mol-ecule shows crystallographic mirror symmetry, while the previously reported structure exhibits two independent mol-ecules per asymmetric unit. In the title compound, adjacent mol-ecules are essentially parallel along the c axis and tend to be vertical along the b axis with dihedral angles of 72.02 (6)°. However, in the reported polymorph, the entire crystal structure shows an anti-parallel arrangement of adjacent columns related by inversion centers and the two independent mol-ecules are nearly parallel with a dihedral angle of 2.48 (6)°.
标题化合物C(16)H(6)N(6)是先前报道结构的一种多晶型物[Kozlov & Goldberg (2008 ▶). Acta Cryst. C64, o498 - o501]。与先前报道的单斜多晶型物(空间群P2(1)/c,Z = 8)不同,标题化合物呈现正交对称性(空间群Pnma,Z = 4)。该分子具有晶体学镜面对称性,而先前报道的结构每个不对称单元中有两个独立分子。在标题化合物中,相邻分子沿c轴基本平行,沿b轴倾向于垂直,二面角为72.02 (6)°。然而,在报道的多晶型物中,整个晶体结构显示由反演中心相关的相邻柱体的反平行排列,且两个独立分子几乎平行,二面角为2.48 (6)°。