Information card for entry 1512900

Structure parameters

• Formula: C36 H24 O13 Ti3
• Calculated formula: C36 H24 O13 Ti3
• SMILES: [Ti]1234([O]5[Ti]67([O]3c3c(O2)cccc3)(Oc2ccccc2O6)Oc2ccccc2[O]7[Ti]235(Oc5ccccc5O2)Oc2ccccc2[O]43)Oc2ccccc2O1
• Title of publication: Catechol derivatives of Group 4 and 5 compounds
• Authors of publication: Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland
• Journal of publication: Personal Communication to COD
• Year of publication: 2013
• a: 15.21 ± 0.005 Å
• b: 16.146 ± 0.005 Å
• c: 21.18 ± 0.007 Å
• α: 90°
• β: 102.499 ± 0.007°
• γ: 90°
• Cell volume: 5078 ± 3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.2089
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No