Information card for entry 4116648

Structure parameters

• Formula: C34 H38 N4 O2 Ti
• Calculated formula: C34 H38 N4 O2 Ti
• SMILES: [Ti]123(OC(c4ccccc4)(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: 16.222 ± 0.002 Å
• b: 15.4521 ± 0.0016 Å
• c: 11.8922 ± 0.0017 Å
• α: 90°
• β: 91.811 ± 0.013°
• γ: 90°
• Cell volume: 2979.5 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No