Information card for entry 7114133

Structure parameters

• Formula: C41 H38 Cl22 Li O4 Ti
• Calculated formula: C41 H36 Cl22 Li O4 Ti
• SMILES: c1([Ti](c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)(c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)c(c(c(c(c1Cl)Cl)Cl)Cl)Cl.[Li]([O](CC)CC)([O]1CCCC1)([O](CC)CC)[O]1CCCC1.ClCCl
• Title of publication: The first structurally characterised homoleptic σ-organotitanium(iii) compound
• Authors of publication: Alonso, Pablo J.; Forniés, Juan; García-Monforte, M. Angeles; Martín, Antonio; Menjón, Babil
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 728
• a: 16.748 ± 0.005 Å
• b: 19.1546 ± 0.0015 Å
• c: 17.58 ± 0.002 Å
• α: 90°
• β: 91.58 ± 0.03°
• γ: 90°
• Cell volume: 5637.5 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections: 0.1385
• Weighted residual factors for significantly intense reflections: 0.1202
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No