Information card for entry 4509507

Structure parameters

• Chemical name: 4,4'-bipyrazolium hexafluorotantalate(V)
• Formula: C6 H8 F12 N4 Ta2
• Calculated formula: C6 H8 F12 N4 Ta2
• SMILES: c1c(c[nH+][nH]1)c1c[nH][nH+]c1.[F-][Ta](F)(F)(F)(F)F.[F-][Ta](F)(F)(F)(F)F
• 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: 5.263 ± 0.0005 Å
• b: 13.6973 ± 0.0014 Å
• c: 10.6349 ± 0.0011 Å
• α: 90°
• β: 102.984 ± 0.002°
• γ: 90°
• Cell volume: 747.06 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No