Information card for entry 4071958

Structure parameters

• Common name: Compound 4
• Chemical name: {[2-(η^5^-Cyclopentadienyl)-2-(η^5^-fluorenyl)propane]}\ dimethylhafnium(IV)
• Formula: C23 H24 Hf
• Calculated formula: C23 H24 Hf
• SMILES: [Hf]123456789(C)(C)[c]%10([c]%111cccc[c]2%11[c]13cccc[c]4%101)C([c]15[cH]6[cH]7[cH]8[cH]91)(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: 9.3987 ± 0.0009 Å
• b: 10.7366 ± 0.001 Å
• c: 18.2206 ± 0.0015 Å
• α: 90°
• β: 102.011 ± 0.007°
• γ: 90°
• Cell volume: 1798.4 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.258
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No