Crystallography Open Database

Information card for entry 8103374

Preview

Coordinates	8103374.cif
External links	PubChem

Structure parameters

Formula	C18 H14 O S2
Calculated formula	C18 H14 O S2
SMILES	c1cccc2c(c(c3c(ccs3)C)oc12)c1c(ccs1)C
Title of publication	Crystal structure of 2,3-bis(3-methylthiophen-2-yl)benzofuran, C18H14OS2
Authors of publication	Xiaochuan Li; Yunfeng Xu; Young-A Son
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	235
a	9.47 ± 0.002 Å
b	9.754 ± 0.002 Å
c	10.458 ± 0.002 Å
α	64.773 ± 0.002°
β	67.786 ± 0.002°
γ	62.736 ± 0.002°
Cell volume	756.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103374.cif
211175	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103374.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103374.cif
62135	2012-07-07	cif/ Adding structures of 8103374 via cif-deposit CGI script.	8103374.cif