Information card for entry 4115369

Structure parameters

• Common name: ADG001B
• Formula: C14 H19 Cl O2 Ti
• Calculated formula: C14 H19 Cl O2 Ti
• SMILES: [Ti]12345678(Cl)(OOC(C)(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Oxygen-Oxygen Bond Homolysis in a Novel Titanium(IV) Alkylperoxide Complex, Cp2Ti(OOtBu)Cl
• Authors of publication: Antonio G. DiPasquale; Werner Kaminsky; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 14534 - 14535
• a: 6.415 ± 0.0002 Å
• b: 12.041 ± 0.0005 Å
• c: 19.022 ± 0.001 Å
• α: 90°
• β: 108.702 ± 0.0014°
• γ: 90°
• Cell volume: 1391.74 ± 0.1 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: 0.0551
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No