Information card for entry 4075740

Structure parameters

• Common name: 6
• Formula: C25 H32 Hf Si2
• Calculated formula: C25 H32 Hf Si2
• SMILES: [Hf]123456789([c]%10([Si]([c]%115[cH]6[cH]7[c]58cccc[c]9%115)(C)C)[cH]1[cH]2[c]13cccc[c]4%101)(C[Si](C)(C)C)C
• Title of publication: Synthesis, Ion Aggregation, Alkyl Bonding Modes, and Dynamics of 14-Electron Metallocenium Ion Pairs [(SBI)MCH2SiMe3+···X-] (M = Zr, Hf): Inner-Sphere (X = MeB(C6F5)3) versus Outer-Sphere (X = B(C6F5)4) Structures and the Implications for “Continuous” or “Intermittent” Alkene Polymerization Mechanisms
• Authors of publication: Song, Fuquan; Lancaster, Simon J.; Cannon, Roderick D.; Schormann, Mark; Humphrey, Simon M.; Zuccaccia, Cristiano; Macchioni, Alceo; Bochmann, Manfred
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 1315
• a: 14.3497 ± 0.0002 Å
• b: 12.5146 ± 0.0002 Å
• c: 13.9676 ± 0.0002 Å
• α: 90°
• β: 110.215 ± 0.0009°
• γ: 90°
• Cell volume: 2353.81 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No