Information card for entry 2206556

Structure parameters

• Common name: Dinicotinium sulfate
• Chemical name: Dinicotinium sulfate
• Formula: C12 H12 N2 O8 S
• Calculated formula: C12 H12 N2 O8 S
• SMILES: [nH+]1cc(ccc1)C(=O)O.[nH+]1cc(ccc1)C(=O)O.S(=O)(=O)([O-])[O-]
• Title of publication: Dinicotinium sulfate
• Authors of publication: S. Athimoolam; R. K. Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2764 - o2767
• a: 6.9663 ± 0.0007 Å
• b: 8.3306 ± 0.0014 Å
• c: 12.5098 ± 0.0012 Å
• α: 101.253 ± 0.011°
• β: 95.746 ± 0.008°
• γ: 102.685 ± 0.011°
• Cell volume: 686.85 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1023
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes