Information card for entry 4509500

Structure parameters

• Chemical name: 4,4'-bipyrazolium chloride
• Formula: C6 H8 Cl2 N4
• Calculated formula: C6 H8 Cl2 N4
• SMILES: c1c(c2c[nH][nH+]c2)c[nH+][nH]1.[Cl-].[Cl-]
• 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: 12.989 ± 0.003 Å
• b: 10.899 ± 0.002 Å
• c: 6.867 ± 0.001 Å
• α: 90°
• β: 110.54 ± 0.03°
• γ: 90°
• Cell volume: 910.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No