Information card for entry 4069135

Structure parameters

• Formula: C72 H122 Cl2 Hf2 Na2 O6 Si8
• Calculated formula: C60 H92 Cl2 Hf2 Na2 Si8
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]67[c]1(c([Si](C)(C)C)cc6[Si](C)(C)C)[Hf]168923457([c]2([cH]1[c]9([c]16[c]82cccc1)[Si](C)(C)C)[Si](C)(C)C)Cl.[Na+]
• Title of publication: Bis(indenyl)hafnium Chemistry: Ligand-Induced Haptotropic Rearrangement and Fundamental Reactivity Studies at a Reduced Hafnium Center
• Authors of publication: Pun, Doris; Leopold, Scott M.; Bradley, Christopher A.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2471
• a: 13.9654 ± 0.0007 Å
• b: 18.6721 ± 0.0007 Å
• c: 16.8308 ± 0.0008 Å
• α: 90°
• β: 98.555 ± 0.002°
• γ: 90°
• Cell volume: 4340 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No