Information card for entry 4116629

Structure parameters

• Chemical name: trans-bis(4-nitrophenyl)tetrafluorosulfurane
• Formula: C12 H8 F4 N2 O4 S
• Calculated formula: C12 H8 F4 N2 O4 S
• SMILES: c1(ccc(cc1)N(=O)=O)S(F)(F)(c1ccc(cc1)N(=O)=O)(F)F
• Title of publication: Bis(4-nitrophenyl)tetrafluorosulfuranes: Synthesis, Isomerization and Structural Characterization
• Authors of publication: Peer Kirsch; Matthias Bremer; Annette Kirsch; Jens Osterodt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 11277 - 11280
• a: 6.41 ± 0.004 Å
• b: 11.37 ± 0.004 Å
• c: 9.627 ± 0.005 Å
• α: 90°
• β: 108 ± 0.04°
• γ: 90°
• Cell volume: 667.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No