Information card for entry 4320859

Structure parameters

• Formula: C30 H58 Cl6 O8 Ti2
• Calculated formula: C30 H58 Cl6 O8 Ti2
• SMILES: [Ti]123(OC(CC(O1)(C)C)(C)C)[O]([Ti]14(OC(CC(O1)(C)C)(C)C)OC(CC([O]34)(C)C)(C)C)C(CC(O2)(C)C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Titanium Alkoxide Complexes: Condensed Phase and Gas Phase Comparisons
• Authors of publication: Steven M. Damo; Kin-Chung Lam; Arnold L. Rheingold; Marc A. Walters
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1635 - 1638
• a: 14.1105 ± 0.0002 Å
• b: 17.0887 ± 0.0002 Å
• c: 18.2851 ± 0.0002 Å
• α: 90°
• β: 101.568 ± 0.0002°
• γ: 90°
• Cell volume: 4319.52 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.425
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No