Information card for entry 4509512

Structure parameters

• Chemical name: 4,4'-bipyrazolium hydrogen sulfate
• Formula: C6 H10 N4 O8 S2
• Calculated formula: C6 H10 N4 O8 S2
• SMILES: S(=O)(=O)([O-])O.S(=O)(=O)([O-])O.[nH]1[nH+]cc(c1)c1c[nH+][nH]c1
• 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: 7.6813 ± 0.0002 Å
• b: 9.3288 ± 0.0002 Å
• c: 9.6311 ± 0.0003 Å
• α: 70.297 ± 0.002°
• β: 88.267 ± 0.003°
• γ: 69.397 ± 0.002°
• Cell volume: 605.11 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No