Information card for entry 2219033

Structure parameters

• Common name: Bis(3-nitrophenyl) sulfone
• Chemical name: Bis(3-nitrophenyl) sulfone
• Formula: C12 H8 N2 O6 S
• Calculated formula: C12 H8 N2 O6 S
• SMILES: N(=O)(=O)c1cc(S(=O)(=O)c2cccc(N(=O)=O)c2)ccc1
• Title of publication: Bis(3-nitrophenyl) sulfone
• Authors of publication: Yao, Wei; Li, Fang-Shi; Yu, Da-Sheng; Liu, Mei-Juan; Zhu, Jin-Na
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1378
• a: 20.26 ± 0.004 Å
• b: 5.938 ± 0.0012 Å
• c: 5.377 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 646.9 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes