Information card for entry 4102318

Structure parameters

• Formula: C76 H78 Hf O4
• Calculated formula: C76 H78 Hf O4
• SMILES: [Hf]123(Oc4c(cc(cc4c4ccccc4)C(C)(C)C)c4c([O]1CCCC[O]3c1c(c3c(O2)c(cc(c3)C(C)(C)C)c2ccccc2)cccc1)cccc4)(Cc1ccccc1)Cc1ccccc1.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Stereospecific Octahedral Group 4 Bis(phenolate) Ether Complexes for Olefin Polymerization
• Authors of publication: Elizabeth T. Kiesewetter; Sören Randoll; Madalyn Radlauer; Robert M. Waymouth
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5566 - 5567
• a: 11.2966 ± 0.0015 Å
• b: 24.95 ± 0.003 Å
• c: 22.016 ± 0.003 Å
• α: 90°
• β: 99.698 ± 0.002°
• γ: 90°
• Cell volume: 6116.5 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No