Crystallography Open Database

Information card for entry 1532509

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Structure parameters

Formula	C12 H6 S6 Se2
Calculated formula	C12 H6 S6 Se2
SMILES	[se]1c(c2sc(c3[se]ccc3)c3SSSSSc23)ccc1
Title of publication	Thienopentathiepine: a sulfur containing fused heterocycle for conjugated systems and their electrochemical polymerization
Authors of publication	Debnath, Sashi; Bedi, Anjan; Zade, Sanjio S.
Journal of publication	Polym. Chem.
Year of publication	2015
Journal volume	6
Journal issue	44
Pages of publication	7658
a	16.5074 ± 0.0003 Å
b	8.21747 ± 0.00013 Å
c	23.5969 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3200.9 ± 0.09 Å³
Cell temperature	295.16 ± 0.1 K
Ambient diffraction temperature	295.16 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1532509.cif
171372	2015-12-09	cif/ Updating files of 1532507, 1532508, 1532509, 1532510 Original log message: Adding full bibliography for 1532507--1532510.cif.	1532509.cif
158419	2015-09-26	cif/ Adding structures of 1532507, 1532508, 1532509, 1532510 via cif-deposit CGI script.	1532509.cif