Information card for entry 1505784

Structure parameters

• Formula: C25 H36 Cl2 N4 O8 Ti
• Calculated formula: C25 H36 Cl2 N4 O8 Ti
• SMILES: [Ti]123(Oc4c(cc(cc4)N(=O)=O)C[N]2(CC[N]3(Cc2cc(N(=O)=O)ccc2O1)C)C)(OC(C)C)OC(C)C.ClCCl
• Title of publication: Group 4 Complexes with Aminebisphenolate Ligands and Their Application for the Ring Opening Polymerization of Cyclic Esters
• Authors of publication: Chmura, Amanda J.; Davidson, Matthew G.; Jones, Matthew D.; Lunn, Matthew D.; Mahon, Mary F.; Johnson, Anthony F.; Khunkamchoo, Prasert; Roberts, Sian L.; Wong, Stephen S. F.
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 21
• Pages of publication: 7250
• a: 11.804 ± 0.0001 Å
• b: 12.783 ± 0.0001 Å
• c: 19.755 ± 0.0002 Å
• α: 90°
• β: 90.974 ± 0.001°
• γ: 90°
• Cell volume: 2980.41 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No