Information card for entry 4071223

Structure parameters

• Formula: C20 H22 Cl2 Ti
• Calculated formula: C20 H22 Cl2 Ti
• SMILES: [Ti]12345678(Cl)(Cl)([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)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: 6.6105 ± 0.0013 Å
• b: 21.534 ± 0.004 Å
• c: 12.248 ± 0.002 Å
• α: 90°
• β: 93.12 ± 0.03°
• γ: 90°
• Cell volume: 1740.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1329
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No