Information card for entry 7708770

Structure parameters

• Formula: C83 H88 O25 Ti4
• Calculated formula: C83 H88 O25 Ti4
• SMILES: [Ti]123(Oc4ccc5O[Ti]6(Oc7c8c(c(O1)c4c57)cccc8)(Oc1c4ccccc4c4O[Ti]5(Oc7ccc(O6)c1c47)(Oc1ccc4O[Ti]6(Oc7c8c(c(O5)c1c47)cccc8)(Oc1c4ccccc4c(O3)c3c1c(O6)ccc3O2)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C.OC(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: 30.907 ± 0.003 Å
• b: 17.5383 ± 0.0009 Å
• c: 31.7979 ± 0.0017 Å
• α: 90°
• β: 97.233 ± 0.002°
• γ: 90°
• Cell volume: 17099 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.2857
• Weighted residual factors for all reflections included in the refinement: 0.3407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No