Information card for entry 2225231

Structure parameters

• Chemical name: 2,2'-Bipyridin-1-ium 3-nitrobenzenesulfonate
• Formula: C16 H13 N3 O5 S
• Calculated formula: C16 H13 N3 O5 S
• SMILES: c1cccc(c2ccccn2)[nH+]1.c1(cc(ccc1)S(=O)(=O)[O-])N(=O)=O
• Title of publication: 2,2'-Bipyridin-1-ium 3-nitrobenzenesulfonate
• Authors of publication: Temel, Ersin; Tokgöz, Beratiye; Yazıcılar, Turan Kaya; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o563
• a: 5.9527 ± 0.0003 Å
• b: 7.4674 ± 0.0003 Å
• c: 17.88 ± 0.0007 Å
• α: 79.085 ± 0.003°
• β: 89.121 ± 0.004°
• γ: 87.939 ± 0.003°
• Cell volume: 779.87 ± 0.06 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes