Crystallography Open Database

Information card for entry 8106304

Preview

Coordinates	8106304.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,12-dibromo-5,15-dihexyl-5,15-dihydrobenzo [1,2-b:5,6-c']dicarbazole
Formula	C38 H38 Br2 N2
Calculated formula	C38 H38 Br2 N2
SMILES	Brc1cc2c3c(n(CCCCCC)c2cc1)ccc1c3c2cc3n(CCCCCC)c4c(c3cc2cc1)cc(Br)cc4
Title of publication	Crystal structure of 2,12-dibromo-5,15-dihexyl-5,15-dihydrobenzo [1,2-b:5,6-c′]dicarbazole, C38H38Br2N2
Authors of publication	Feng, Ying; Guo, Wei; Liu, Zhi; Luo, Xinyu; Zhang, Dingchao; Li, Li; Hu, Zhenhao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	809 - 811
a	8.2069 ± 0.0011 Å
b	11.9435 ± 0.0015 Å
c	16.817 ± 0.002 Å
α	90.119 ± 0.001°
β	97.992 ± 0.001°
γ	106.995 ± 0.001°
Cell volume	1559.5 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0364
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	0.8
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279644 (current)	2022-11-30	cif/ Adding structures of 8106304 via cif-deposit CGI script.	8106304.cif