Crystallography Open Database

Information card for entry 4026847

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Structure parameters

Formula	C20 H20 S2
Calculated formula	C20 H20 S2
SMILES	s1c2c(c(c1C)C1=C(c3c(sc(c3)C)C)CCC1)cccc2
Title of publication	Synthesis and Characterization of Nonsymmetric Cyclopentene-Based Dithienylethenes
Authors of publication	Vasily A. Migulin; Michael M. Krayushkin; Valery A. Barachevsky; Olga I. Kobeleva; Tatyana M. Valova; Konstantin A. Lyssenko
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	332 - 340
a	16.6382 ± 0.0016 Å
b	13.2364 ± 0.0014 Å
c	15.3904 ± 0.0016 Å
α	90°
β	97.49 ± 0.002°
γ	90°
Cell volume	3360.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0635
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	4026847.cif
178447	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 4/02/68.	4026847.cif
80901	2013-04-11	cif/ Adding structures of 4026847 via cif-deposit CGI script.	4026847.cif