Information card for entry 4339414

Structure parameters

• Formula: C46 H78 Hf N2 O2 Zr2
• Calculated formula: C46 H78 Hf N2 O2 Zr2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)(C)O[Hf](N(C)C)(N(C)C)O[Zr]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C)C)C)C)C
• Title of publication: Oxygen-bridged hybrid metallocene-nonmetallocene polymetallic catalysts of group 4 metals for bimodal activity in olefin polymerization: synthesis, characterization, and theoretical investigation.
• Authors of publication: Mandal, Swadhin K.; Gurubasavaraj, Prabhuodeyara M.; Roesky, Herbert W.; Schwab, Gerald; Stalke, Dietmar; Oswald, Rainer B.; Dolle, Volker
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 10158 - 10167
• a: 14.8318 ± 0.0008 Å
• b: 18.7743 ± 0.001 Å
• c: 17.7562 ± 0.0009 Å
• α: 90°
• β: 111.051 ± 0.001°
• γ: 90°
• Cell volume: 4614.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0234
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No