Crystallography Open Database

Information card for entry 1520399

1520398 << 1520399 >> 1520400

Preview

Coordinates	1520399.cif

Structure parameters

Formula	C10 H6 F N3 O
Calculated formula	C10 H6 F N3 O
SMILES	c1(ccc(cc1)c1nc(c(N)o1)C#N)F
Title of publication	C10H6FN3O
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	705
a	8.1049 ± 0.0002 Å
b	6.1023 ± 0.0002 Å
c	17.6777 ± 0.0005 Å
α	90°
β	92.219 ± 0.002°
γ	90°
Cell volume	873.66 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0466
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1520399.cif
138892	2015-06-08	cif/ Adding structures of 1520399 via cif-deposit CGI script.	1520399.cif