Crystallography Open Database

Information card for entry 1520269

1520268 << 1520269 >> 1520270

Preview

Coordinates	1520269.cif

Structure parameters

Formula	C28 H32 N2 S4
Calculated formula	C28 H32 N2 S4
SMILES	s1c2cc3nc(sc3cc2nc1c1sccc1CCCCCC)c1sccc1CCCCCC
Title of publication	C28H32N2S4
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	411
a	7.9919 ± 0.0004 Å
b	9.1538 ± 0.0005 Å
c	17.7888 ± 0.0007 Å
α	90°
β	98.16 ± 0.003°
γ	90°
Cell volume	1288.19 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1282
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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.	1520269.cif
137899	2015-06-04	cif/ Adding structures of 1520269 via cif-deposit CGI script.	1520269.cif