Information card for entry 2208654

Structure parameters

• Chemical name: Bis[1,2,3,5-tetramethyl-4-nitropyrazolium] dihydronium tris(4-methyl-3,5-dinitrobenzenesulfonate)
• Formula: C35 H44 N12 O27 S3
• Calculated formula: C35 H44 N12 O27 S3
• SMILES: c1(c(n([n+](c1C)C)C)C)N(=O)=O.c1(c(n([n+](c1C)C)C)C)N(=O)=O.c1(c(cc(cc1N(=O)=O)S(=O)(=O)[O-])N(=O)=O)C.c1(c(cc(cc1N(=O)=O)S(=O)(=O)[O-])N(=O)=O)C.c1(c(cc(cc1N(=O)=O)S(=O)(=O)[O-])N(=O)=O)C.[OH2][H+][OH2]
• Title of publication: Bis(1,2,3,5-tetramethyl-4-nitropyrazolium) dihydronium tris(4-methyl-3,5-dinitrobenzenesulfonate) forms <i>C</i>(8) chains through O—H···O bonding <i>via</i> the dihydronium cation
• Authors of publication: Janet M. S. Skakle; James L. Wardell
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1402 - o1404
• a: 26.0927 ± 0.0005 Å
• b: 8.1723 ± 0.0001 Å
• c: 24.0602 ± 0.0006 Å
• α: 90°
• β: 106.724 ± 0.0008°
• γ: 90°
• Cell volume: 4913.52 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes