Information card for entry 7052059

Structure parameters

• Formula: C22 H48 N2 O4 Ti
• Calculated formula: C22 H48 N2 O4 Ti
• SMILES: [N]12([Ti]3([N](CC2)(C[C@H](O3)C(C)(C)C)C)(O[C@@H](C1)C(C)(C)C)(OC(C)C)OC(C)C)C.[N]12([Ti]3([N](CC2)(C[C@@H](O3)C(C)(C)C)C)(O[C@H](C1)C(C)(C)C)(OC(C)C)OC(C)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: 8.83 ± 0.005 Å
• b: 9.726 ± 0.005 Å
• c: 17.047 ± 0.005 Å
• α: 93.801 ± 0.005°
• β: 98.098 ± 0.005°
• γ: 112.844 ± 0.005°
• Cell volume: 1323.9 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No