Crystallography Open Database

Information card for entry 4027851

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Structure parameters

Formula	C30 H40 N2 S2
Calculated formula	C30 H40 N2 S2
Title of publication	Electron-Rich Pyrroloindacenodithiophenes: Synthesis, Characterization, and Spectroscopic Studies
Authors of publication	Yu Xiong; Qinghe Wu; Jie Li; Shitao Wang; Xike Gao; Hongxiang Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	752 - 756
a	15.003 ± 0.003 Å
b	5.577 ± 0.0011 Å
c	17.973 ± 0.004 Å
α	90°
β	102.02 ± 0.004°
γ	90°
Cell volume	1470.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0957
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027851.cif
178457	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027851.cif
93892	2014-01-20	cif/ Adding structures of 4027851 via cif-deposit CGI script.	4027851.cif