Crystallography Open Database

Information card for entry 4001577

Preview

Coordinates	4001577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 S4
Calculated formula	C12 H6 S4
SMILES	c1csc(c1)c1cc2c(s1)c1c(s2)ccs1
Title of publication	Ring Fusion Effects on the Solid-State Properties of α-Oligothiophenes
Authors of publication	Zhang, Xinnan; Johnson, James P.; Kampf, Jeff W.; Matzger, Adam J.
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	15
Pages of publication	3470
a	23.66 ± 0.005 Å
b	5.9832 ± 0.0012 Å
c	15.709 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2223.8 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4001577.cif
178377	2016-03-20	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001577.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001577.cif
47639	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001577 via cif-deposit CGI script.	4001577.cif