Information card for entry 2007626

Structure parameters

• Chemical name: Bistitanium (IV) tetraisopropoxide di-μ-isopropoxide di-2,4,6-trimethylphenoxide
• Formula: C36 H64 O8 Ti2
• Calculated formula: C36 H64 O8 Ti2
• SMILES: c1(c(cc(cc1C)C)C)O[Ti]1(OC(C)C)(OC(C)C)[O](C(C)C)[Ti](Oc2c(cc(cc2C)C)C)(OC(C)C)(OC(C)C)[O]1C(C)C
• Title of publication: [Ti~2~(O-2,4,6-Me~3~C~6~H~2~)~2~(O^<i>i^</i>Pr)~4~(μ-O^<i>i^</i>Pr)~2~]
• Authors of publication: James, Siân C.; Norman, Nicholas C.; Orpen, A. Guy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1261 - 1263
• a: 22.036 ± 0.004 Å
• b: 9.243 ± 0.002 Å
• c: 19.816 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4036.1 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.172
• Weighted residual factors for significantly intense reflections: 0.15
• Goodness-of-fit parameter for all reflections: 0.977
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No