Crystallography Open Database

Information card for entry 1520364

1520363 << 1520364 >> 1520365

Preview

Coordinates	1520364.cif

Structure parameters

Formula	C16 H16 N6 O3
Calculated formula	C16 H16 N6 O3
SMILES	COc1ccc(cc1)c1nc(c(n2cccc2)o1)c1[nH]nnn1.OC
Title of publication	C16H16N6O3
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	712
a	11.5481 ± 0.0004 Å
b	8.4612 ± 0.0004 Å
c	16.5109 ± 0.0008 Å
α	90°
β	98.323 ± 0.003°
γ	90°
Cell volume	1596.3 ± 0.12 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	0.1033
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1698
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1520364.cif
138367	2015-06-05	cif/ Adding structures of 1520364 via cif-deposit CGI script.	1520364.cif