Information card for entry 7001545

Structure parameters

• Formula: C46 H57 N3 O4 Ti
• Calculated formula: C46 H57 N3 O4 Ti
• SMILES: [Ti]12(=NC(C)(C)C)([N](=C(c3c1c1OCOc1cc3)C)c1c(cccc1C(C)C)C(C)C)[N](=C(c1c2c2OCOc2cc1)C)c1c(cccc1C(C)C)C(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: 10.8857 ± 0.0008 Å
• b: 20.8619 ± 0.0014 Å
• c: 18.3463 ± 0.0013 Å
• α: 90°
• β: 99.708 ± 0.004°
• γ: 90°
• Cell volume: 4106.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No