Crystallography Open Database

Information card for entry 1553594

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Structure parameters

Formula	C32 H22 Br8 N2
Calculated formula	C32 H22 Br8 N2
SMILES	Brc1c2c3c(c(c1)Br)c1c(cc(Br)c4n(c5c(Br)cc(Br)c(c5c14)c1c(Br)cc(Br)c(n2CCCC)c31)CCCC)Br
Title of publication	Quasi-planar diazadithio and diazodiseleno[8]circulenes: synthesis, structures and properties
Authors of publication	Xiong, Xiaodong; Deng, Chun-Lin; Li, Zhiming; Peng, Xiao-Shui; Wong, Henry N. C.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	5
Pages of publication	682
a	10.8503 ± 0.0005 Å
b	12.4427 ± 0.0005 Å
c	12.9897 ± 0.0005 Å
α	100.306 ± 0.002°
β	91.28 ± 0.002°
γ	108.652 ± 0.002°
Cell volume	1628.82 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0558
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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