Information card for entry 7001547

Structure parameters

• Formula: C44 H53 N3 O4 Ti
• Calculated formula: C44 H53 N3 O4 Ti
• SMILES: [Ti]12(=NC(C)(C)C)([N](=Cc3ccc4OCOc4c13)c1c(C(C)C)cccc1C(C)C)[N](=Cc1c2c2OCOc2cc1)c1c(C(C)C)cccc1C(C)C
• Title of publication: Titanium imido complexes utilizing orthometallated derivatized acetophenone and piperonal imine ligands: synthesis, isolation, and characterization
• Authors of publication: Beck, John F.; Baiz, Tamam I.; Neshat, Abdollah; Schmidt, Joseph A. R.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 25
• Pages of publication: 5001 - 5008
• a: 12.288 ± 0.004 Å
• b: 24.29 ± 0.008 Å
• c: 13.775 ± 0.004 Å
• α: 90°
• β: 97.284 ± 0.01°
• γ: 90°
• Cell volume: 4078 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No