Information card for entry 2003028

Structure parameters

• Chemical name: Tetrakis(p-ter-butylbenzyl)Zirconium
• Formula: C44 H60 Zr
• Calculated formula: C44 H60 Zr
• SMILES: C(c1ccc(cc1)C(C)(C)C)[Zr](Cc1ccc(cc1)C(C)(C)C)(Cc1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C
• Title of publication: Structures of Homoleptic Benzyl Derviatives of Zirconium
• Authors of publication: Tedesco, C.; Immirzi, A.; Proto, A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 431 - 437
• a: 16.481 ± 0.002 Å
• b: 16.481 ± 0.002 Å
• c: 7.131 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1936.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.0822
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No