Information card for entry 4071957

Structure parameters

• Common name: Compound 1
• Formula: C29 H40 Si2 Zr
• Calculated formula: C29 H40 Si2 Zr
• SMILES: [Zr]123456789([c]%10(C([c]%115[cH]6[cH]7[cH]8[cH]9%11)(C)C)[c]51cccc[c]25[c]13cccc[c]4%101)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Ligand Mobility and Solution Structures of the Metallocenium Ion Pairs [Me2C(Cp)(fluorenyl)MCH2SiMe3+···X−] (M = Zr, Hf; X = MeB(C6F5)3, B(C6F5)4)
• Authors of publication: Alonso-Moreno, Carlos; Lancaster, Simon J.; Wright, Joseph A.; Hughes, David L.; Zuccaccia, Cristiano; Correa, Andrea; Macchioni, Alceo; Cavallo, Luigi; Bochmann, Manfred
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5474
• a: 37.304 ± 0.0009 Å
• b: 16.6904 ± 0.0003 Å
• c: 8.9689 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5584.2 ± 0.2 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No