Information card for entry 3500131

Structure parameters

• Common name: Bis(4-nitrophenyl) sulfide
• Chemical name: 1-nitro-4-(4-nitrophenyl)sulfanylbenzene
• Formula: C12 H8 N2 O4 S
• Calculated formula: C12 H8 N2 O4 S
• Title of publication: Bis(4-nitrophenyl) sulfide
• Authors of publication: Maris, Thierry; Laliberté, Dominic; Raymond, Nathalie; Wuest, James D.
• Journal of publication: Personal communication to COD
• Year of publication: 2022
• a: 7.3431 ± 0.0014 Å
• b: 14.0371 ± 0.0013 Å
• c: 11.816 ± 0.004 Å
• α: 90°
• β: 103.573 ± 0.016°
• γ: 90°
• Cell volume: 1183.9 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes