Crystallography Open Database

Information card for entry 2023088

2023087 << 2023088 >> 2023089

Preview

Coordinates	2023088.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4-Diamino-6-[(1<i>Z</i>,3<i>E</i>)-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate
Formula	C25 H20 N6 O
Calculated formula	C25 H20 N6 O
Title of publication	Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-[(1Z,3E)-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate
Authors of publication	Mamedov, İbrahim G.; Khrustalev, Victor N.; Akkurt, Mehmet; Kerimli, Fuad Sh.; Bhattarai, Ajaya; Khalilov, Ali N.; Naghiyev, Farid N.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	5
a	10.2188 ± 0.0005 Å
b	10.7365 ± 0.0005 Å
c	20.4119 ± 0.001 Å
α	84.376 ± 0.002°
β	89.298 ± 0.002°
γ	70.167 ± 0.002°
Cell volume	2095.97 ± 0.18 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	0.0717
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
291290 (current)	2024-04-19	cif/ Adding structures of 2023088 via cif-deposit CGI script.	2023088.cif