Crystallography Open Database

Information card for entry 8106520

Preview

Coordinates	8106520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N5 O
Calculated formula	C20 H17 N5 O
Title of publication	Crystal structure of 3-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde, a rare Z′ = 3 structure, C20H17N5O
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	2
Pages of publication	313 - 315
a	11.5358 ± 0.0007 Å
b	13.8746 ± 0.0009 Å
c	16.3942 ± 0.001 Å
α	85.958 ± 0.005°
β	87.407 ± 0.005°
γ	87.619 ± 0.005°
Cell volume	2612.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.108
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
280493 (current)	2023-01-21	cif/ Adding structures of 8106520 via cif-deposit CGI script.	8106520.cif