Crystallography Open Database

Information card for entry 8105197

Preview

Coordinates	8105197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N4 O
Calculated formula	C16 H14 N4 O
SMILES	O(c1c(/C=N/c2ccc(n3ncnc3)cc2)cccc1)C
Title of publication	Crystal structure of (E)-(2-methoxy-benzylidene)-(4-[1,2,4]triazol-1-yl-phenyl)-amine, C16H14N4O
Authors of publication	Liu, Jie; Liang, Qirui; Li, Jie; Xiao, Lufei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	2
Pages of publication	257 - 259
a	8.721 ± 0.005 Å
b	12.116 ± 0.005 Å
c	13.413 ± 0.005 Å
α	88.87 ± 0.005°
β	86.304 ± 0.005°
γ	80.568 ± 0.005°
Cell volume	1395.1 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0613
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8105197.cif
275291	2022-05-10	cif/ Adding structures of 8105197 via cif-deposit CGI script.	8105197.cif