Crystallography Open Database

Information card for entry 7201170

7201169 << 7201170 >> 7201171

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Structure parameters

Formula	C51 H49 Cl7 N12
Calculated formula	C51 H49 Cl7 N12
SMILES	Clc1ccc(N=Nc2[nH]c(cc2)C(CC)(CC)c2[nH]c(N=Nc3ccc(Cl)cc3)cc2)cc1.C(Cl)(Cl)Cl
Title of publication	Crystal engineering of 5,5′-bisdiazo-dipyrromethane with halogen⋯π synthons
Authors of publication	Yin, Zhenming; Wang, Wuyan; Du, Miao; Wang, Xiuguang; Guo, Jianhua
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2441
a	12.1 ± 0.005 Å
b	14.317 ± 0.005 Å
c	17.195 ± 0.006 Å
α	96.321 ± 0.004°
β	103.106 ± 0.004°
γ	108.281 ± 0.006°
Cell volume	2701.4 ± 1.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.2593
Weighted residual factors for all reflections included in the refinement	0.2788
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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