Information card for entry 4074963

Structure parameters

• Formula: C29 H48 O2 Si2 Zr
• Calculated formula: C29 H48 O2 Si2 Zr
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]167892345(C(C(C[c]21[c]6([c]7([c]8([c]92C)C)C)C)[Si](C)(C)C)=C=O)O[Si](C)(C)C)C)C)C)C
• Title of publication: Simple Functionalizations of Pentamethylcyclopentadienyl Ligands by Reactions of Decamethylzirconocene Complexes with Carbon Dioxide
• Authors of publication: Burlakov, Vladimir V.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1317 - 1320
• a: 12.136 ± 0.002 Å
• b: 16.912 ± 0.003 Å
• c: 14.873 ± 0.003 Å
• α: 90°
• β: 91.92 ± 0.03°
• γ: 90°
• Cell volume: 3050.9 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No