Information card for entry 7023736

Structure parameters

• Common name: tris(N-(2,6-dimethylphenyl)benzamidate) mono(dimethylamido) titanium, 1
• Formula: C47 H48 N4 O3 Ti
• Calculated formula: C47 H48 N4 O3 Ti
• SMILES: [Ti]12(OC(=[N]1c1c(cccc1C)C)c1ccccc1)(OC(=[N]2c1c(cccc1C)C)c1ccccc1)(O/C(=N\c1c(cccc1C)C)c1ccccc1)N(C)C
• Title of publication: Synthesis, structure, and reactivity of tris(amidate) mono(amido) and tetrakis(amidate) complexes of group 4 transition metals.
• Authors of publication: Payne, Philippa R.; Thomson, Robert K.; Medeiros, Diane M.; Wan, Geoff; Schafer, Laurel L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 44
• Pages of publication: 15670 - 15677
• a: 24.942 ± 0.003 Å
• b: 10.581 ± 0.001 Å
• c: 31.085 ± 0.003 Å
• α: 90°
• β: 90.418 ± 0.002°
• γ: 90°
• Cell volume: 8203.5 ± 1.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No