Information card for entry 4339413

Structure parameters

• Formula: C27 H51 N3 O Ti Zr
• Calculated formula: C27 H51 N3 O Ti Zr
• SMILES: [Zr]12345678(O[Ti](N(C)C)(N(C)C)N(C)C)(C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)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: 10.6644 ± 0.0005 Å
• b: 11.631 ± 0.0005 Å
• c: 12.9048 ± 0.0006 Å
• α: 89.406 ± 0.001°
• β: 89.39 ± 0.001°
• γ: 66.021 ± 0.001°
• Cell volume: 1462.42 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No