Information card for entry 4069684

Structure parameters

• Formula: C29 H32 Cl2 O2 Zr
• Calculated formula: C29 H32 Cl2 O2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9%10[c]4([cH]3[c]2([cH]1%10)C)cccc9c1ccc(cc1)C(=O)OCC)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Palladium-Catalyzed Cross-Coupling Reactions of Bromo-Substituted Group 4 Metallocenes
• Authors of publication: Ryabov, Alexey N.; Izmer, Vyatcheslav V.; Tzarev, Alexey A.; Uborsky, Dmitry V.; Asachenko, Andrey F.; Nikulin, Mikhail V.; Canich, Jo Ann M.; Voskoboynikov, Alexander Z.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3614
• a: 12.2302 ± 0.0006 Å
• b: 26.285 ± 0.0014 Å
• c: 8.1067 ± 0.0004 Å
• α: 90°
• β: 91.663 ± 0.001°
• γ: 90°
• Cell volume: 2605 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No