Information card for entry 7000920

Structure parameters

• Formula: C55 H88 N20 O2 Zr4
• Calculated formula: C48 H80 N20 O2 Zr4
• SMILES: n12c(cc(C)[n]1[Zr]13452n2c(cc(C)[n]2[Zr]267([O]1[Zr]18(n9c(cc(C)[n]89)C)(n8c(cc(C)[n]8[Zr]8(n9[n]3c(C)cc9C)(N(C)C)(n3c(cc(C)[n]83)C)([O]41)[N]5(C)C)C)([n]1n2c(C)cc1C)[N]6(C)C)(N(C)C)n1c(cc(C)[n]71)C)C)C
• Title of publication: Novel dinuclear dimethylamido-3,5-dimethylpyrazolato and tetranuclear dimethylamido-3,5-dimethylpyrazolato-polyoxo zirconium(iv) complexes. Synthesis and structural characterisation
• Authors of publication: Sanz, Martial; Mosquera, Marta E. G.; Cuenca, Tomás
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2616 - 2622
• a: 10.2517 ± 0.0009 Å
• b: 12.213 ± 0.002 Å
• c: 14.484 ± 0.003 Å
• α: 80.67 ± 0.02°
• β: 81.67 ± 0.01°
• γ: 80.161 ± 0.011°
• Cell volume: 1750.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No