Crystallography Open Database

Information card for entry 7111527

Preview

Structure parameters

Formula	C22 H21 N S2
Calculated formula	C22 H21 N S2
SMILES	s1c2ccccc2c2n(c3c(sc4c3cccc4)c12)CCCCCC
Title of publication	Synthesis and properties of the anti and syn isomers of dibenzothieno[b,d]pyrrole
Authors of publication	Qi, Ting; Guo, Yunlong; Liu, Yunqi; Xi, Hongxia; Zhang, Hengjun; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Giu; Zhu, Daoben
Journal of publication	Chemical Communications
Year of publication	2008
Journal issue	46
Pages of publication	6227 - 6229
a	11.582 ± 0.002 Å
b	8.1596 ± 0.0016 Å
c	19.77 ± 0.004 Å
α	90°
β	106.89 ± 0.03°
γ	90°
Cell volume	1787.8 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111527.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111527.cif
96611	2014-01-29	cif/ Adding structures of 7111526, 7111527 via cif-deposit CGI script.	7111527.cif