Crystallography Open Database

Information card for entry 1520361

1520360 << 1520361 >> 1520362

Preview

Coordinates	1520361.cif
External links	PubChem

Structure parameters

Formula	C8 H5 N3 O S
Calculated formula	C8 H5 N3 O S
SMILES	s1c(ccc1)c1oc(N)c(n1)C#N
Title of publication	C8H5N3OS
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	709
a	6.1693 ± 0.0005 Å
b	7.0845 ± 0.0006 Å
c	10.3537 ± 0.0008 Å
α	87.871 ± 0.005°
β	74.394 ± 0.005°
γ	69.471 ± 0.005°
Cell volume	407.34 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1520361.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.	1520361.cif
138364	2015-06-05	cif/ Adding structures of 1520361 via cif-deposit CGI script.	1520361.cif