Crystallography Open Database

Information card for entry 8104789

Preview

Coordinates	8104789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Cl N4 O S
Calculated formula	C12 H13 Cl N4 O S
Title of publication	Crystal structure of 4-[(5-chloro-2-hydroxybenzylidene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione, C12H13ClN4OS
Authors of publication	Niu, Mengyuan; Yuan, Caixia
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	643 - 645
a	7.875 ± 0.004 Å
b	13.165 ± 0.006 Å
c	13.295 ± 0.006 Å
α	97.199 ± 0.008°
β	93.065 ± 0.009°
γ	95.187 ± 0.008°
Cell volume	1359 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1302
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.2097
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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