Information card for entry 4074704

Structure parameters

• Common name: AGD006
• Chemical name: AGD006
• Formula: C14 H19 Br O2 Ti
• Calculated formula: C14 H19 Br O2 Ti
• SMILES: Br[Ti]12345678(OOC(C)(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Non-Redox Assisted Oxygen-Oxygen Bond Homolysis in Titanocene Alkylperoxide Complexes: [Cp(2)Ti(eta-OOBu)L], L = Cl, OTf, Br, OEt(2), Et(3)P.
• Authors of publication: Dipasquale, Antonio G.; Hrovat, David A.; Mayer, James M.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 915 - 924
• a: 6.613 ± 0.0003 Å
• b: 11.883 ± 0.0005 Å
• c: 19.089 ± 0.001 Å
• α: 90°
• β: 109.089 ± 0.0019°
• γ: 90°
• Cell volume: 1417.57 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No