Information card for entry 4071060

Structure parameters

• Formula: C33 H26 Cl2 O Ti
• Calculated formula: C33 H26 Cl2 O Ti
• SMILES: [Ti]1234(Cl)(Cl)(OC(C)(C)C)[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: 13.3823 ± 0.0006 Å
• b: 10.8547 ± 0.0003 Å
• c: 18.1479 ± 0.0009 Å
• α: 90°
• β: 92.797 ± 0.006°
• γ: 90°
• Cell volume: 2633.04 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No