Information card for entry 2234217

Structure parameters

• Chemical name: (<i>E</i>)-4-Amino-<i>N</i>-(1,2-dihydropyridin-2-ylidene)benzenesulfonamide nitromethane monosolvate
• Formula: C12 H14 N4 O4 S
• Calculated formula: C12 H14 N4 O4 S
• SMILES: S(=O)(=O)(N=c1[nH]cccc1)c1ccc(N)cc1.O=N(=O)C
• Title of publication: (<i>E</i>)-4-Amino-<i>N</i>-(1,2-dihydropyridin-2-ylidene)benzenesulfonamide nitromethane monosolvate
• Authors of publication: Ghorab, Mostafa M.; Al-Said, Mansour S.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1030
• a: 10.5179 ± 0.0003 Å
• b: 12.4857 ± 0.0003 Å
• c: 22.7237 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2984.15 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes