Information card for entry 7015276

Structure parameters

• Formula: C31 H39 Fe N3 Zr
• Calculated formula: C31 H39 Fe N3 Zr
• SMILES: [Zr]12345(N([c]67[cH]8[Fe]9%10%11%12%13%14%156[c]6([cH]9[cH]%10[cH]%11[cH]%126)[C@@H](C)C[C@@H]([c]7%13[cH]%14[cH]8%15)[c]61[cH]5[cH]4[cH]3[cH]26)[C@H](C)c1ccccc1)(N(C)C)N(C)C.[Zr]12345(N([c]67[cH]8[Fe]9%10%11%12%13%14%156[c]6([cH]9[cH]%10[cH]%11[cH]%126)[C@H](C)C[C@H]([c]7%13[cH]%14[cH]8%15)[c]61[cH]5[cH]4[cH]3[cH]26)[C@@H](C)c1ccccc1)(N(C)C)N(C)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: 9.2847 ± 0.0002 Å
• b: 10.1003 ± 0.0002 Å
• c: 15.4314 ± 0.0004 Å
• α: 93.503 ± 0.001°
• β: 103.467 ± 0.001°
• γ: 100.702 ± 0.001°
• Cell volume: 1374.59 ± 0.05 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: 0.0487
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No