Crystallography Open Database

Information card for entry 8104719

Preview

Coordinates	8104719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 Cl F3 N3 O S
Calculated formula	C11 H7 Cl F3 N3 O S
Title of publication	Crystal structure of (E)-N-(1-((2-chlorothiazol-5-yl)methyl)pyridin-2(1H)-ylidene)-2,2,2-trifluoroacetamide, C11H7ClF3N3OS
Authors of publication	Zhao, Benbo; Yuan, Changchun; Xun, Miao-Miao; Fu, Kai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	809 - 810
a	21.9623 ± 0.0008 Å
b	9.7431 ± 0.0004 Å
c	16.1379 ± 0.0005 Å
α	90°
β	132.053 ± 0.001°
γ	90°
Cell volume	2564.09 ± 0.17 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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