Information card for entry 4509502

Structure parameters

• Chemical name: 4,4'-bipyrazolium triiodide, dihydrate
• Formula: C6 H12 I6 N4 O2
• Calculated formula: C6 H12 I6 N4 O2
• SMILES: c1[nH][nH+]cc1c1c[nH][nH+]c1.[I-](I)I.O.I[I-]I.O
• 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: 10.1871 ± 0.0014 Å
• b: 7.4055 ± 0.001 Å
• c: 14.18 ± 0.002 Å
• α: 90°
• β: 109.302 ± 0.002°
• γ: 90°
• Cell volume: 1009.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No