Information card for entry 4311931

Structure parameters

• Common name: 2-(α-(2-hydroxy-3,5-di-tert-butylphenyl)benzyl)- 4,6-di-tert-butylphenoxytitanatrane
• Formula: C41 H59 N O5 Ti
• Calculated formula: C41 H59 N O5 Ti
• SMILES: [Ti]123(OCC[N]3(CCO1)CCO2)Oc1c(cc(cc1C(c1ccccc1)c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Titanatranes Derailed: Static and Dynamic Triethanolamine Slippage Induced by Polyphenoxide Chelation
• Authors of publication: Aaron G. Maestri; Seth N. Brown
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6995 - 7004
• a: 10.9755 ± 0.0011 Å
• b: 11.3514 ± 0.0011 Å
• c: 16.73 ± 0.002 Å
• α: 80.299 ± 0.002°
• β: 74.07 ± 0.002°
• γ: 79.102 ± 0.002°
• Cell volume: 1953.1 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections: 0.1835
• Weighted residual factors for significantly intense reflections: 0.1702
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for significantly intense reflections: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No