Crystallography Open Database

Information card for entry 7225134

Preview

Coordinates	7225134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H3 F12 N3 S3
Calculated formula	C21 H3 F12 N3 S3
SMILES	S(c1nc(Sc2c(F)c(F)cc(F)c2F)nc(Sc2c(F)c(F)cc(F)c2F)n1)c1c(F)c(F)cc(F)c1F
Title of publication	Janus head type lone pair‒π‒lone pair and S⋯F⋯S interactions in retaining hexafluorobenzene
Authors of publication	Mehrotra, Sonam; Angamuthu, Raja
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	23
Pages of publication	4438
a	9.899 ± 0.003 Å
b	12.113 ± 0.003 Å
c	20.03 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2401.7 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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