Crystallography Open Database

Information card for entry 1520279

1520278 << 1520279 >> 1520280

Preview

Coordinates	1520279.cif
External links	PubChem

Structure parameters

Formula	C28 H32 N2 S4
Calculated formula	C28 H32 N2 S4
Title of publication	C28H32N2S4
Authors of publication	Hursthouse, Michael B.; Coles, Simon J.; Skabara, Peter J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	422
a	5.332 ± 0.0004 Å
b	12.9425 ± 0.0009 Å
c	20.2396 ± 0.0015 Å
α	71.806 ± 0.003°
β	89.317 ± 0.003°
γ	78.634 ± 0.004°
Cell volume	1299.02 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0902
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520279.cif
176428	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.	1520279.cif
137909	2015-06-04	cif/ Adding structures of 1520279 via cif-deposit CGI script.	1520279.cif