Crystallography Open Database

Information card for entry 8105674

Preview

Coordinates	8105674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 F N O2 S
Calculated formula	C9 H6 F N O2 S
SMILES	S(=O)(=O)(F)/C=C/c1ccc(cc1)C#N
Title of publication	Crystal structure of (E)-2-(4-cyanophenyl)ethenesulfonyl fluoride, C9H6FNO2S
Authors of publication	Brasil, Edikarlos; Samipillai, Marivel; Govender, Thavendran; Kruger, Hendrik G.; Naicker, Tricia
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	441 - 442
a	7.2786 ± 0.0002 Å
b	8.1014 ± 0.0003 Å
c	16.1084 ± 0.0005 Å
α	76.32 ± 0.001°
β	87.918 ± 0.001°
γ	80.784 ± 0.001°
Cell volume	911 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0319
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
276750 (current)	2022-07-11	cif/ Adding structures of 8105674 via cif-deposit CGI script.	8105674.cif