Information card for entry 7015280

Structure parameters

• Formula: C32 H26 Cl2 Fe Zr
• Calculated formula: C32 H26 Cl2 Fe Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H]1C[C@H]([c]23[Fe]4%10%11%12%13%14%15([cH]2[cH]4[cH]%10[cH]3%11)[c]21[cH]%12[cH]%13[cH]%14[c]%152[c]15[c]26[c]7(cccc2)[c]28cccc[c]912)C.[Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H]1C[C@@H]([c]23[Fe]4%10%11%12%13%14%15([cH]2[cH]4[cH]%10[cH]3%11)[c]21[cH]%12[cH]%13[cH]%14[c]%152[c]15[c]26[c]7(cccc2)[c]28cccc[c]912)C
• Title of publication: Synthesis of [3]ferrocenophane-bridged Cp-amido zirconium complexes and ansa-zirconocene complexes and their use in catalytic polymerisation reactions.
• Authors of publication: Unverhau, Kerstin; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3724 - 3736
• a: 11.178 ± 0.0002 Å
• b: 15.2159 ± 0.0002 Å
• c: 15.4479 ± 0.0003 Å
• α: 76.208 ± 0.001°
• β: 83.575 ± 0.001°
• γ: 78.305 ± 0.001°
• Cell volume: 2493.11 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No