Crystallography Open Database

Information card for entry 8104633

Preview

Coordinates	8104633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Cl F N3
Calculated formula	C12 H9 Cl F N3
SMILES	Clc1cccnc1N/N=C/c1ccccc1F
Title of publication	The crystal structure of (E)-3-chloro-2-(2-(2-fluorobenzylidene)hydrazinyl)pyridine, C12H9ClFN3
Authors of publication	Wu, Hui-Zhen; Min, Li-Jing; Han, Liang; Liu, Xing-Hai; Sun, Na-Bo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	953 - 955
a	17.515 ± 0.011 Å
b	17.515 ± 0.011 Å
c	15.459 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	4742 ± 6 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.177
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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