Crystallography Open Database

Information card for entry 1520204

1520203 << 1520204 >> 1520205

Preview

Coordinates	1520204.cif

Structure parameters

Formula	C18 H14 N4 O
Calculated formula	C18 H14 N4 O
SMILES	c1(=O)c2c(cc(c3ccccc3)[nH]1)nn(c2N)c1ccccc1
Title of publication	3-Amino-2,6-diphenyl-2,5-dihydro-pyrazolo[4,3-c]pyridin-4-one
Authors of publication	Collins, Ian; Smyth, Lynette A.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	444
a	14.7295 ± 0.0004 Å
b	14.7023 ± 0.0004 Å
c	26.7711 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5797.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	1520204.cif
137664	2015-06-02	cif/ Adding structures of 1520204 via cif-deposit CGI script.	1520204.cif