Crystallography Open Database

Information card for entry 1520366

1520365 << 1520366 >> 1520367

Preview

Coordinates	1520366.cif

Structure parameters

Formula	C8 H5 N3 O2
Calculated formula	C8 H5 N3 O2
Title of publication	C8H5N3O2
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	714
a	19.7544 ± 0.0004 Å
b	7.0169 ± 0.0001 Å
c	11.6931 ± 0.0002 Å
α	90°
β	103.21 ± 0.001°
γ	90°
Cell volume	1577.95 ± 0.05 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
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.	1520366.cif
138369	2015-06-05	cif/ Adding structures of 1520366 via cif-deposit CGI script.	1520366.cif