Information card for entry 2209057

Structure parameters

• Common name: <i>N</i>-(2,6-Diisopropylphenyl)-<i>N</i>-(1-phenylvinyl)amide-zirconocene chloride
• Chemical name: Chloro[<i>N</i>-(2,6-diisopropylphenyl)-<i>N</i>-(1- phenylvinyl)amide]bis(η^5^-cyclopentadienyl)zirconium
• Formula: C30 H34 Cl N Zr
• Calculated formula: C30 H34 Cl N Zr
• SMILES: [Zr]12345678(Cl)(N(C(=C)c9ccccc9)c9c(cccc9C(C)C)C(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Chlorobis(η^5^-cyclopentadienyl)[<i>N</i>-(2,6-diisopropylphenyl)-<i>N</i>-(1-phenylvinyl)amide]zirconium(IV)
• Authors of publication: Rupert, Benjamin L.; Arnold, John; Krajete, Alexander
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m950 - m951
• a: 9.5134 ± 0.0008 Å
• b: 14.718 ± 0.001 Å
• c: 18.591 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2603.1 ± 0.4 ų
• Cell temperature: 161 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes