Crystallography Open Database

Information card for entry 4027852

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Structure parameters

Formula	C42 H48 N2 S2
Calculated formula	C42 H48 N2 S2
SMILES	s1c(cc2n(c3c(c12)cc1n(c2cc(c4ccccc4)sc2c1c3)CCCCCCCC)CCCCCCCC)c1ccccc1
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	35.045 ± 0.003 Å
b	5.4519 ± 0.0005 Å
c	24.299 ± 0.002 Å
α	90°
β	117.063 ± 0.002°
γ	90°
Cell volume	4134.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
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.	4027852.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.	4027852.cif
93893	2014-01-20	cif/ Adding structures of 4027852 via cif-deposit CGI script.	4027852.cif