Information card for entry 4075739

Structure parameters

• Common name: 3
• Formula: C24.68 H31.05 Cl0.32 Si2 Zr
• Calculated formula: C24.683 H31.049 Cl0.317 Si2 Zr
• 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: 14.403 ± 0.003 Å
• b: 12.499 ± 0.003 Å
• c: 13.997 ± 0.003 Å
• α: 90°
• β: 110.36 ± 0.03°
• γ: 90°
• Cell volume: 2362.4 ± 1 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0763
• 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: Yes
• Has Fobs: No