Crystallography Open Database

Information card for entry 2243257

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Structure parameters

Chemical name	2-Iodo-4-(pentafluoro-λ^6^-sulfanyl)benzonitrile
Formula	C7 H3 F5 I N S
Calculated formula	C7 H3 F5 I N S
SMILES	c1(c(cc(cc1)S(F)(F)(F)(F)F)I)C#N
Title of publication	Structural characterization and Hirshfeld surface analysis of 2-iodo-4-(pentafluoro-λ^6^-sulfanyl)benzonitrile
Authors of publication	González Espiet, Jean C.; Cintrón Cruz, Juan A.; Piñero Cruz, Dalice M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	2
Pages of publication	231 - 234
a	8.0634 ± 0.0001 Å
b	7.7088 ± 0.0001 Å
c	16.441 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1021.96 ± 0.03 Å³
Cell temperature	300 ± 0.1 K
Ambient diffraction temperature	300 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
247004 (current)	2020-01-18	cif/ hkl/ Adding structures of 2243257 via cif-deposit CGI script.	2243257.cif 2243257.hkl