Information card for entry 4113340

Structure parameters

• Formula: C30 H38 Zr
• Calculated formula: C30 H38 Zr
• SMILES: [Zr]123456789%10%11%12([c]%13([cH]1[c]2([c]13[c]4%13cccc1)C(C)C)C(C)C)[c]12[c]%11([cH]%12[c]6([c]51[cH]%10[cH]9[cH]8[cH]72)C(C)C)C(C)C
• Title of publication: Zirconium Sandwich Complexes with η9 Indenyl Ligands: Well-Defined Precursors for Zirconocene-Mediated Coupling Reactions
• Authors of publication: Christopher A. Bradley; Ivan Keresztes; Emil Lobkovsky; Victor G. Young; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16937 - 16950
• a: 10.8131 ± 0.0006 Å
• b: 13.2683 ± 0.0007 Å
• c: 17.2953 ± 0.0009 Å
• α: 90°
• β: 94.115 ± 0.001°
• γ: 90°
• Cell volume: 2475 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.082
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No