Information card for entry 4116651

Structure parameters

• Formula: C40 H44 N4 O S Ti
• Calculated formula: C40 H44 N4 O S Ti
• SMILES: [Ti]123(SC(C(O1)(C)C)(c1ccccc1)c1ccccc1)([N](=C1C=CC=CC=C1N2C)C)[N](=C1C=CC=CC=C1N3C)C.c1ccccc1
• 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: 10.9698 ± 0.0007 Å
• b: 13.1873 ± 0.0009 Å
• c: 14.63 ± 0.0009 Å
• α: 115.08 ± 0.001°
• β: 94.619 ± 0.001°
• γ: 109.801 ± 0.002°
• Cell volume: 1740 ± 0.2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No