Information card for entry 2011039

Structure parameters

• Chemical name: (η^5^-(2-(p-tolyl)prop-2-yl)cyclopentadienyl)-tribenzylzirconium
• Formula: C36 H38 Zr
• Calculated formula: C36 H38 Zr
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Zr]2345(Cc2ccccc2)(Cc2ccccc2)Cc1ccccc1)C(C)(C)c1ccc(cc1)C
• Title of publication: Tribenzyl{η^5^-[2-(<i>p</i>-tolyl)prop-2-yl]cyclopentadienyl}zirconium
• Authors of publication: Sassmannshausen, Jörg; Rust, Jörg; Goddard, Richard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: e236 - e237
• a: 25.0892 ± 0.0018 Å
• b: 11.0572 ± 0.0008 Å
• c: 22.0033 ± 0.0015 Å
• α: 90°
• β: 111.395 ± 0.002°
• γ: 90°
• Cell volume: 5683.4 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.084
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes