Crystallography Open Database

Information card for entry 8107624

Preview

Coordinates	8107624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 N6 O2
Calculated formula	C20 H28 N6 O2
Title of publication	Crystal structure of [N(E),N′(E)]-N,N′-(1,4-phenylenedimethylidyne)bis-3,5-dimethyl-1H-pyrazol-4-amine di-methanol solvate, C18H20N6·2(CH3OH)
Authors of publication	Fujisawa, Kiyoshi; Ageishi, Keigo; Harakuni, Seigo; Tiekink, Edward R. T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	1005 - 1008
a	5.0063 ± 0.0002 Å
b	8.5627 ± 0.0005 Å
c	12.8216 ± 0.0006 Å
α	77.898 ± 0.004°
β	89.301 ± 0.004°
γ	76.601 ± 0.004°
Cell volume	522.4 ± 0.05 Å³
Cell temperature	178 ± 2 K
Ambient diffraction temperature	178 ± 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	0.0765
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1642
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286927 (current)	2023-10-12	cif/ Adding structures of 8107624 via cif-deposit CGI script.	8107624.cif