Information card for entry 4509517

Structure parameters

• Chemical name: 3,3',5,5'-Tetramethyl-4,4'-bipyrazolium Perchlorate, Monohydrate
• Formula: C10 H18 Cl2 N4 O9
• Calculated formula: C10 H18 Cl2 N4 O9
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=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: 8.624 ± 0.002 Å
• b: 10.773 ± 0.002 Å
• c: 11.685 ± 0.003 Å
• α: 116.12 ± 0.03°
• β: 100.45 ± 0.02°
• γ: 102.28 ± 0.03°
• Cell volume: 904.4 ± 0.5 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: 0.0914
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No