Crystallography Open Database

Information card for entry 1519914

1519913 << 1519914 >> 1519915

Preview

Coordinates	1519914.cif

Structure parameters

Formula	C12 H14 N4 O2
Calculated formula	C12 H14 N4 O2
SMILES	c1nccn1[C@@H]1[C@@H]2[C@@H]([C@H](CO2)n2cncc2)OC1
Title of publication	C12H14N4O2
Authors of publication	Dervisi, A.; Horton, Peter N.; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	603
a	10.9342 ± 0.0002 Å
b	8.2762 ± 0.0003 Å
c	12.6979 ± 0.0004 Å
α	90°
β	92.78 ± 0.002°
γ	90°
Cell volume	1147.73 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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.	1519914.cif
137247	2015-05-22	cif/ Adding structures of 1519914 via cif-deposit CGI script.	1519914.cif