Crystallography Open Database

Information card for entry 2311701

Preview

Structure parameters

Common name	Compound_1
Formula	C20 H12 Cl2 S2
Calculated formula	C20 H12 Cl2 S2
SMILES	Clc1cccc2cccc(SSc3cccc4cccc(Cl)c34)c12
Title of publication	Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.
Authors of publication	Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 2
Pages of publication	265 - 275
a	7.824 ± 0.002 Å
b	28.782 ± 0.008 Å
c	14.35 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3231.5 ± 1.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
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	0.0203
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311701.cif
246090	2019-12-26	cif/ Adding structures of 2311701, 2311702, 2311703 via cif-deposit CGI script.	2311701.cif