Crystallography Open Database

Information card for entry 7225133

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Coordinates	7225133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H45 N3 S3
Calculated formula	C36 H45 N3 S3
SMILES	S(c1nc(Sc2c(c(c(c(c2C)C)C)C)C)nc(Sc2c(c(c(c(c2C)C)C)C)C)n1)c1c(c(c(c(c1C)C)C)C)C
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	13.491 ± 0.005 Å
b	10.406 ± 0.004 Å
c	23.955 ± 0.009 Å
α	90°
β	94.092 ± 0.007°
γ	90°
Cell volume	3354 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2417
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	0.906
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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