Information card for entry 4071224

Structure parameters

• Formula: C22 H28 Ti
• Calculated formula: C22 H28 Ti
• SMILES: [Ti]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)([c]1([cH]8[cH]7[cH]6[cH]51)C(C)(C)c1ccc(cc1)C)(C)C
• Title of publication: Synthesis, Reactivity, and Computational Studies of [η5-C5H5-(η5-C5H4CMe2C6H4Me)TiMe]+: Aromatic C−H Bond Activation at −50 °C§
• Authors of publication: Sassmannshausen, Jörg; Baumgartner, Judith
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 1996
• a: 6.9748 ± 0.0014 Å
• b: 12.204 ± 0.002 Å
• c: 21.448 ± 0.004 Å
• α: 90°
• β: 94.9 ± 0.03°
• γ: 90°
• Cell volume: 1819 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No