Information card for entry 7708765

Structure parameters

• Formula: C49 H63 Cl2 Dy O15 Ti2
• Calculated formula: C49 H63 Cl2 Dy O15 Ti2
• SMILES: [Dy]1234(Cl)(Cl)[O]([Ti]5(Oc6c([O]25)c2C(=[O]3)c3ccccc3C(=O)c2cc6)(OC(C)C)(OC(C)C)[OH]C(C)C)c2c3[O]1[Ti]([O]=C1c3c(C(=O)c3c1cccc3)cc2)(OC(C)C)([OH]C(C)C)(OC(C)C)[O]4C(C)C
• Title of publication: Titanium Compounds Containing Naturally Occurring Dye Molecules
• Authors of publication: Fang, Wei-hui; Muller, Rosa; Jethwa, Rajesh Bharat; Riesgo-González, Victor; Li, Ning; Pike, Sebastian D.; Bond, Andrew David; Luo, He-Kuan; Zhang, Chen; Wright, Dominic S.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 15.4836 ± 0.0006 Å
• b: 15.596 ± 0.0006 Å
• c: 22.9117 ± 0.0009 Å
• α: 84.978 ± 0.003°
• β: 79.409 ± 0.003°
• γ: 86.553 ± 0.003°
• Cell volume: 5412.2 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No