Information card for entry 4116647

Structure parameters

• Formula: C28 H34 N4 O2 Ti
• Calculated formula: C28 H34 N4 O2 Ti
• SMILES: [Ti]123(OC(c4ccccc4)C(O1)(C)C)([N](=C1C=CC=CC=C1N2C)C)[N](=C1C=CC=CC=C1N3C)C
• Title of publication: Synthesis of Unsymmetrical Diolate, Oxametallacyclopentene, Amido-Alkoxide and Thiolato-Alkoxide Complexes Using Dialkyl and Diaryl Titanium Aminotroponiminate Complexes: A Route to Unsymmetrical Vicinal Diols
• Authors of publication: Dietrich P. Steinhuebel; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 11762 - 11772
• a: 13.336 ± 0.011 Å
• b: 14.275 ± 0.009 Å
• c: 14.095 ± 0.008 Å
• α: 90°
• β: 106.81 ± 0.05°
• γ: 90°
• Cell volume: 2569 ± 3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.142
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No