Information card for entry 2005674

Structure parameters

• Chemical name: 2,4-Dinitro-diphenyl-sulfone
• Formula: C12 H8 N2 O6 S
• Calculated formula: C12 H8 N2 O6 S
• SMILES: S(=O)(=O)(c1c(cc(cc1)N(=O)=O)N(=O)=O)c1ccccc1
• Title of publication: 2,4-Dinitrophenyl Phenyl Sulfone
• Authors of publication: Ellena, J.; Punte, G.; Nudelman, N. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2929 - 2932
• a: 10.661 ± 0.002 Å
• b: 5.478 ± 0.002 Å
• c: 11.383 ± 0.003 Å
• α: 90°
• β: 104.57 ± 0.02°
• γ: 90°
• Cell volume: 643.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.0811
• Goodness-of-fit parameter for all reflections: 1.137
• Goodness-of-fit parameter for significantly intense reflections: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No