Crystallography Open Database

Information card for entry 4323182

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Structure parameters

Formula	C16 H8 F4 N2 S2
Calculated formula	C16 H8 F4 N2 S2
SMILES	n1ccc(Sc2c(F)c(c(Sc3ccncc3)c(c2F)F)F)cc1
Title of publication	Structures and Spectroscopic Properties of Chain Polymeric Complexes of Copper(II) Halides with 2,3,5,6-Tetrafluoro-1,4-bis(2-pyridylsulfenyl)benzene and Its 4-Pyridylsulfenyl Analogue
Authors of publication	David M. L. Goodgame; David A. Grachvogel; Michael A. Hitchman; Nicholas J. Long; Horst Stratemeier; Andrew J. P. White; Joseph L. M. Wicks; David J. Williams
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	6354 - 6360
a	5.5728 ± 0.0004 Å
b	7.683 ± 0.0005 Å
c	17.6918 ± 0.0008 Å
α	90°
β	95.413 ± 0.005°
γ	90°
Cell volume	754.11 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0971
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for all reflections	0.2338
Weighted residual factors for significantly intense reflections	0.1909
Goodness-of-fit parameter for all reflections	1.136
Goodness-of-fit parameter for significantly intense reflections	1.182
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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