Information card for entry 7150076

Structure parameters

• Common name: bis(cyclopentadienyl)-p-toluoyltitanium bromide
• Formula: C18 H17 Br O Ti
• Calculated formula: C18 H17 Br O Ti
• SMILES: Br[Ti]123456789([O]=C1c1ccc(cc1)C)([cH]1[cH]4[cH]5[cH]3[cH]21)[cH]1[cH]7[cH]6[cH]8[cH]91
• Title of publication: A new method for the synthesis of acyltitanium complexes and their application to copper-mediated acylmetallation of carbon-carbon multiple bonds in aqueous media.
• Authors of publication: Han, Zhenfu; Fujioka, Takuma; Usugi, Shin-Ichi; Yorimitsu, Hideki; Shinokubo, Hiroshi; Oshima, Koichiro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1622 - 1623
• a: 7.7237 ± 0.0007 Å
• b: 9.8885 ± 0.0009 Å
• c: 11.0929 ± 0.001 Å
• α: 81.444 ± 0.002°
• β: 70.937 ± 0.002°
• γ: 89.529 ± 0.002°
• Cell volume: 791.12 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No