Information card for entry 7702297

Structure parameters

• Formula: C20 H29 Cl2 N O Zr
• Calculated formula: C20 H29 Cl2 N O Zr
• SMILES: [Zr]12345678(Cl)(Cl)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C(C)(C)CCC(=O)N(CC)CC
• Title of publication: Synthesis and structural characterization of Group 4 metallocene complexes that contain remote carboxamide functionalities at their Cp-side chains
• Authors of publication: Doris Huerlander; Roland Frohlich; Gerhard Erker
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Pages of publication: 1513 - 1520
• a: 6.975 ± 0.001 Å
• b: 12.127 ± 0.001 Å
• c: 12.384 ± 0.001 Å
• α: 95.65 ± 0.01°
• β: 91.35 ± 0.01°
• γ: 90.44 ± 0.01°
• Cell volume: 1042.08 ± 0.19 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No