Information card for entry 4116650

Structure parameters

• Formula: C51 H51 N5 O3 S Ti
• Calculated formula: C51 H51 N5 O3 S Ti
• SMILES: [Ti]123(OC(c4ccccc4)(c4ccccc4)C(N3S(=O)(=O)c3ccc(C)cc3)c3ccccc3)([N](=C3C=CC=CC=C3N1C)C)[N](=C1C=CC=CC=C1N2C)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: 13.233 ± 0.004 Å
• b: 13.823 ± 0.004 Å
• c: 13.863 ± 0.003 Å
• α: 60.514 ± 0.015°
• β: 88.656 ± 0.016°
• γ: 87.332 ± 0.017°
• Cell volume: 2205 ± 1.1 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: 0.1215
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No