Information card for entry 4079557

Structure parameters

• Formula: C28 H28 Zr
• Calculated formula: C28 H28 Zr
• SMILES: [Zr](Cc1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Highly Variable Zr‒CH2‒Ph Bond Angles in Tetrabenzylzirconium: Analysis of Benzyl Ligand Coordination Modes
• Authors of publication: Rong, Yi; Al-Harbi, Ahmed; Parkin, Gerard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8208
• a: 10.2238 ± 0.001 Å
• b: 9.6635 ± 0.0009 Å
• c: 11.2356 ± 0.0011 Å
• α: 90°
• β: 101.295 ± 0.001°
• γ: 90°
• Cell volume: 1088.55 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No