Information card for entry 7111095

Structure parameters

• Formula: C45 H72 N4 Zr
• Calculated formula: C45 H72 N4 Zr
• SMILES: [Zr]12([n]3ccccc3N1C13CC4CC(C3)CC(C1)C4)([n]1c(N2C23CC4CC(C3)CC(C2)C4)cccc1)(CC(C)(C)C)CC(C)(C)C.C(CCC)C
• Title of publication: Control of metal/ligand stoichiometry and structure in aminopyridinato complexes of zirconium: N-alkyl is better than trimethylsilyl
• Authors of publication: Morton, Colin; O’Shaughnessy, Paul; Scott, Peter
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 2099
• a: 11.456 ± 0.002 Å
• b: 13.352 ± 0.003 Å
• c: 14.019 ± 0.003 Å
• α: 89.456 ± 0.004°
• β: 79.991 ± 0.005°
• γ: 87.587 ± 0.004°
• Cell volume: 2109.8 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No