Crystallography Open Database

Information card for entry 8105936

Preview

Coordinates	8105936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Cl N2
Calculated formula	C12 H9 Cl N2
SMILES	Clc1ccc(/N=C/c2ncccc2)cc1
Title of publication	Crystal structure of (E)-N-(4-chlorophenyl)-1-(pyridin-2-yl)methanimine, C12H9ClN2
Authors of publication	Diko, Nyameka; Zamisa, Sizwe J.; Friedrich, Holger B.; Shozi, Mzamo L.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	1059 - 1061
a	19.0184 ± 0.0003 Å
b	4.8122 ± 0.0001 Å
c	11.3896 ± 0.0002 Å
α	90°
β	107.388 ± 0.001°
γ	90°
Cell volume	994.75 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
278703 (current)	2022-10-21	cif/ Adding structures of 8105936 via cif-deposit CGI script.	8105936.cif