Information card for entry 4071052

Structure parameters

• Formula: C33 H25 Cl2 O Ti
• Calculated formula: C33 H25 Cl2 O Ti
• SMILES: [Ti]1234(Cl)(Cl)([O]5CCCC5)[cH]5[c]61[c]2([c]13[c]45c2c(c3c1cccc3)cccc2)c1c(c2c6cccc2)cccc1
• Title of publication: Tetrabenzo[a,c,g,i]fluorenyltitanium(III) and -(IV) Complexes: Syntheses, Reactions, and Catalytic Application
• Authors of publication: Schröder, Kai; Haase, Detlev; Saak, Wolfgang; Beckhaus, Ruediger; Kretschmer, Winfried P.; Lützen, Arne
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1859
• a: 21.9397 ± 0.0007 Å
• b: 16.9151 ± 0.0006 Å
• c: 13.7806 ± 0.0006 Å
• α: 90°
• β: 93.952 ± 0.004°
• γ: 90°
• Cell volume: 5102 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No