Crystallography Open Database

Information card for entry 1520265

1520264 << 1520265 >> 1520266

Preview

Coordinates	1520265.cif

Structure parameters

Formula	C22 H12 S3
Calculated formula	C22 H12 S3
SMILES	c12c(c3c(Cc4ccccc34)s2)sc2c1sc1c2c2c(C1)cccc2
Title of publication	C22H12S3
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	407
a	15.8475 ± 0.0014 Å
b	15.8514 ± 0.0014 Å
c	6.9724 ± 0.0004 Å
α	90°
β	98.498 ± 0.006°
γ	90°
Cell volume	1732.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1583
Residual factor for significantly intense reflections	0.1079
Weighted residual factors for significantly intense reflections	0.2576
Weighted residual factors for all reflections included in the refinement	0.2819
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520265.cif
137895	2015-06-04	cif/ Adding structures of 1520265 via cif-deposit CGI script.	1520265.cif