Information card for entry 2218439

Structure parameters

• Chemical name: Bis(3-aminophenyl) sulfone acetonitrile solvate
• Formula: C14 H15 N3 O2 S
• Calculated formula: C14 H15 N3 O2 S
• SMILES: S(=O)(=O)(c1cccc(N)c1)c1cc(N)ccc1.N#CC
• Title of publication: Bis(3-aminophenyl) sulfone acetonitrile solvate
• Authors of publication: Yao, Wei; Li, Fang-Shi; Yu, Da-Sheng; Lu, Chui; Zhu, Jin-Na
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1140
• a: 9.169 ± 0.0018 Å
• b: 15.559 ± 0.003 Å
• c: 20.96 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2990.2 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes