Crystallography Open Database

Information card for entry 1520413

1520412 << 1520413 >> 1520414

Preview

Coordinates	1520413.cif

Structure parameters

Formula	C13 H14 N4 O S
Calculated formula	C13 H14 N4 O S
SMILES	c1ccnc(n1)N1CCN(CC1)C(=O)c1cccs1
Title of publication	C13H14N4OS
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	637
a	6.2194 ± 0.0002 Å
b	7.6717 ± 0.0002 Å
c	13.7114 ± 0.0005 Å
α	90°
β	101.551 ± 0.002°
γ	90°
Cell volume	640.97 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	1520413.cif
138907	2015-06-08	cif/ Adding structures of 1520413 via cif-deposit CGI script.	1520413.cif