Crystallography Open Database

Information card for entry 2244134

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Structure parameters

Chemical name	1,6-Diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
Formula	C13 H9 N5 O
Calculated formula	C13 H9 N5 O
SMILES	c1(=O)c(c(c(c(n1N)N)C#N)c1ccccc1)C#N
Title of publication	Crystal structures and Hirshfeld surface analyses of 2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate and 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
Authors of publication	Naghiyev, Farid N.; Khrustalev, Victor N.; Venskovsky, Nikolai U.; Tereshina, Tatiana A.; Khalilov, Ali N.; Akkurt, Mehmet; Bhattarai, Ajaya; Mamedov, İbrahim G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	8
a	8.6444 ± 0.0001 Å
b	8.9104 ± 0.0002 Å
c	16.0902 ± 0.0002 Å
α	79.196 ± 0.001°
β	86.485 ± 0.001°
γ	69.003 ± 0.002°
Cell volume	1136.52 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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