Information card for entry 4509516

Structure parameters

• Chemical name: 3,3',5,5'-Tetramethyl-4,4'-bipyrazolium Dithionate, Dihydrate
• Formula: C10 H20 N4 O8 S2
• Calculated formula: C10 H20 N4 O8 S2
• SMILES: S(=O)(=O)(S(=O)(=O)[O-])[O-].O.O.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)C)C
• Title of publication: Hydrogen Bonding Patterns and Supramolecular Structure of 4,4′-Bipyrazolium Salts
• Authors of publication: Boldog, Ishtvan; Daran, Jean-Claude; Chernega, Alexander N.; Rusanov, Eduard B.; Krautscheid, Harald; Domasevitch, Konstantin V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 2895
• a: 10.936 ± 0.002 Å
• b: 11.701 ± 0.002 Å
• c: 14.855 ± 0.003 Å
• α: 90°
• β: 110.93 ± 0.03°
• γ: 90°
• Cell volume: 1775.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No