Information card for entry 1547246

Structure parameters

• Formula: C45 H76 N2 O4 Ti
• Calculated formula: C45 H76 N2 O4 Ti
• SMILES: [Ti]123(OC(C)C)(OC(C)C)Oc4c(cc(cc4C[N]42CCC[N]3(CC4)Cc2c(O1)c(cc(c2)C(C)(C)CC)C(C)(C)CC)C(C)(CC)C)C(C)(C)CC
• Title of publication: Monomeric Ti(IV) Homopiperazine Complexes and their Exploitation for the Ring Opening Polymerisation of rac-Lactide
• Authors of publication: Stuart L Hancock; Mary F. Mahon; Matthew D. Jones
• Journal of publication: Chemistry Central Journal
• Year of publication: 2013
• Journal volume: 7
• Pages of publication: 135
• a: 10.925 ± 0.0007 Å
• b: 14.72 ± 0.0012 Å
• c: 27.104 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4358.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No