Information card for entry 4333459

Structure parameters

• Formula: C38 H56 O10 Ti2
• Calculated formula: C38 H56 O10 Ti2
• SMILES: c12cc3ccccc3cc2O[Ti]2([O]1[Ti]1(OC(C)C)(OC(C)C)([OH]C(C)C)[O]2c2cc3ccccc3cc2O1)(OC(C)C)(OC(C)C)[OH]C(C)C
• Title of publication: Structurally Diverse Aggregating Condensations of Ti(IV) Catecholates
• Authors of publication: Wallace, Warren A.; Potvin, Pierre G.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 9463 - 9472
• a: 9.1202 ± 0.0003 Å
• b: 13.2285 ± 0.0005 Å
• c: 16.8642 ± 0.0004 Å
• α: 90°
• β: 100.292 ± 0.0019°
• γ: 90°
• Cell volume: 2001.87 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0799
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No