Information card for entry 4320425

Structure parameters

• Formula: C40 H68 N2 O4 Ti
• Calculated formula: C40 H68 N2 O4 Ti
• SMILES: [Ti]123([N](CC[N]1(Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)C)(Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)C)(OC(C)C)OC(C)C
• Title of publication: Achiral Tetrahydrosalen Ligands for the Synthesis of C2-Symmetric Titanium Complexes: A Structure and Diastereoselectivity Study
• Authors of publication: Jaume Balsells; Patrick J. Carroll; Patrick J. Walsh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5568 - 5574
• a: 14.5777 ± 0.0002 Å
• b: 10.6529 ± 0.0001 Å
• c: 26.2556 ± 0.0002 Å
• α: 90°
• β: 93.124 ± 0.001°
• γ: 90°
• Cell volume: 4071.3 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections: 0.1654
• Weighted residual factors for significantly intense reflections: 0.1598
• Goodness-of-fit parameter for all reflections: 1.151
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No