Information card for entry 2204312

Structure parameters

• Chemical name: μ~2~-Oxo-di[bis(η^5^-1,3-di(tert-butyl)cyclopentadienyl)titanium(III)]
• Formula: C52 H84 O Ti2
• Calculated formula: C52 H84 O Ti2
• SMILES: [c]12([cH]3[c]4([cH]5[cH]1[Ti]16782345([c]2([cH]8[c]6([cH]7[cH]12)C(C)(C)C)C(C)(C)C)O[Ti]12345678([c]9([cH]1[c]2([cH]3[cH]49)C(C)(C)C)C(C)(C)C)[c]1([cH]8[c]5([cH]6[cH]71)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: μ~2~-Oxo-bis[bis(η^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)titanium(III)]
• Authors of publication: Sofield, Chadwick D.; Walter, Marc D.; Andersen, Richard A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m1417 - m1419
• a: 10.69 ± 0.0008 Å
• b: 11.7225 ± 0.0008 Å
• c: 20.2272 ± 0.0013 Å
• α: 90.196 ± 0.002°
• β: 101.945 ± 0.002°
• γ: 103.992 ± 0.002°
• Cell volume: 2402.5 ± 0.3 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes