Information card for entry 7052058

Structure parameters

• Formula: C35 H76 N2 O8 Ti2
• Calculated formula: C35 H76 N2 O8 Ti2
• SMILES: [Ti]1(O[C@H](C[N]21CCC[N]1([Ti](O[C@H](C1)C(C)(C)C)(OC(C)C)(OC(C)C)OC(C)C)CC2)C(C)(C)C)(OC(C)C)(OC(C)C)OC(C)C.[Ti]1(O[C@@H](C[N]21CCC[N]1([Ti](O[C@@H](C1)C(C)(C)C)(OC(C)C)(OC(C)C)OC(C)C)CC2)C(C)(C)C)(OC(C)C)(OC(C)C)OC(C)C
• Title of publication: Influence of ligand backbone flexibility in group 4 metal complexes of tetradentate mixed tertiary amine/alkoxide ligands
• Authors of publication: Day, Joanna K.; Baghurst, Rebecca E.; Strevens, Robert R.; Light, Mark E.; Hursthouse, Michael B.; Stengel, Bruno F.; Fallis, Ian A.; Aldridge, Simon
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 135
• a: 11.019 ± 0.0005 Å
• b: 14.3144 ± 0.0006 Å
• c: 15.7604 ± 0.0008 Å
• α: 70.24 ± 0.003°
• β: 88.145 ± 0.002°
• γ: 71.787 ± 0.002°
• Cell volume: 2214.83 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No