Information card for entry 4323181

Structure parameters

• Formula: C16 H8 F4 N2 S2
• Calculated formula: C16 H8 F4 N2 S2
• SMILES: n1ccccc1Sc1c(F)c(c(Sc2ncccc2)c(c1F)F)F
• 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: 5.7569 ± 0.0009 Å
• b: 7.6188 ± 0.001 Å
• c: 17.317 ± 0.002 Å
• α: 90°
• β: 91.467 ± 0.012°
• γ: 90°
• Cell volume: 759.29 ± 0.18 ų
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.124
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No