Information card for entry 4509515

Structure parameters

• Chemical name: 3,3',5,5'-Tetramethyl-4,4'-bipyrazolium octachlorodirhenate(III), Dihydrate
• Formula: C10 H20 Cl8 N4 O2 Re2
• Calculated formula: C10 H20 Cl8 N4 O2 Re2
• SMILES: c1(c(C)[nH][nH+]c1C)c1c(C)[nH][nH+]c1C.O.Cl[Re]([Re](Cl)(Cl)(Cl)Cl)(Cl)(Cl)Cl.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: 11.0058 ± 0.0005 Å
• b: 11.0058 ± 0.0005 Å
• c: 20.8311 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2523.2 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No