Crystallography Open Database

Information card for entry 1519917

1519916 << 1519917 >> 1519918

Preview

Coordinates	1519917.cif

Structure parameters

Formula	C6 H9 N3 O3
Calculated formula	C6 H9 N3 O3
SMILES	c1(C)ncc(n1CCO)N(=O)=O
Title of publication	C6H9N3O3
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Maurya, M. R.; Azam, A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	606
a	6.9056 ± 0.0014 Å
b	8.6519 ± 0.0017 Å
c	12.818 ± 0.003 Å
α	90°
β	94.41 ± 0.03°
γ	90°
Cell volume	763.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1519917.cif
137250	2015-05-22	cif/ Adding structures of 1519917 via cif-deposit CGI script.	1519917.cif