Information card for entry 4509508

Structure parameters

• Chemical name: 4,4'-bipyrazolium dodecafluorodizirconate(IV)
• Formula: C12 H16 F12 N8 Zr2
• Calculated formula: C12 H16 F12 N8 Zr2
• SMILES: c1c(c[nH+][nH]1)c1c[nH][nH+]c1.F[Zr]1(F)([F][Zr]([F]1)(F)(F)(F)(F)F)(F)(F)F.c1c(c[nH+][nH]1)c1c[nH][nH+]c1
• 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: 7.438 ± 0.001 Å
• b: 13.995 ± 0.003 Å
• c: 10.415 ± 0.002 Å
• α: 90°
• β: 109.85 ± 0.03°
• γ: 90°
• Cell volume: 1019.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No