Crystallography Open Database

Information card for entry 7059347

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Coordinates	7059347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 F N O2 S
Calculated formula	C9 H8 F N O2 S
Title of publication	An intramolecular 1,5-chalcogen bond on the conformational preference of carbonyl thiocarbamate species
Authors of publication	Channar, Pervaiz Ali; Saeed, Aamer; Larik, Fayaz Ali; Flörke, Ulrich; El-Seedi, Hesham; Rodríguez Pirani, Lucas S.; Erben, Mauricio F.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	14
Pages of publication	5243 - 5253
a	11.7032 ± 0.0018 Å
b	8.7287 ± 0.0013 Å
c	9.8686 ± 0.0015 Å
α	90°
β	111.415 ± 0.003°
γ	90°
Cell volume	938.5 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
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	0.038
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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