Information card for entry 7050447

Structure parameters

• Formula: C38 H66 O13 Ti3
• Calculated formula: C38 H66 O13 Ti3
• SMILES: [Ti]123(OC(C)C)([O](C(C)C)[Ti]4([O](C(C)C)[Ti]([O]=C(O1)c1ccccc1)(OC(C)C)(OC(C)C)[O]24)([O]=C(O3)c1ccccc1)(OC(C)C)OC(C)C)OC(C)C
• Title of publication: Preservation of the cluster core upon formation of Ti3O(OPri)8(benzoate)2 from Ti3O(OR)10
• Authors of publication: Mijatovic, Ivan; Kickelbick, Guido; Puchberger, Michael; Schubert, Ulrich
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 3
• a: 11.9142 ± 0.0007 Å
• b: 37.93 ± 0.002 Å
• c: 11.4083 ± 0.0007 Å
• α: 90°
• β: 115.129 ± 0.001°
• γ: 90°
• Cell volume: 4667.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No