Crystallography Open Database

Information card for entry 4026848

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Structure parameters

Formula	C20 H20 S2
Calculated formula	C20 H20 S2
SMILES	s1c(c(c2c1cccc2)C1=C(c2c(sc(c2)C)C)CCC1)C
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	8.3268 ± 0.0008 Å
b	13.2672 ± 0.0011 Å
c	15.4463 ± 0.0013 Å
α	90°
β	97.4242 ± 0.0017°
γ	90°
Cell volume	1692.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0512
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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.	4026848.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026848.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.	4026848.cif
80902	2013-04-11	cif/ Adding structures of 4026848 via cif-deposit CGI script.	4026848.cif