Information card for entry 7120342

Structure parameters

• Formula: C94 H82 O28 P4 Ti6
• Calculated formula: C78 H82 O26 P4 Ti6
• SMILES: CC(C)=[O][Ti]1234[O]=P5(c6ccccc6)O[Ti]678([O]=C(C)C)[O](c9ccccc9)[Ti]9%10(O5)([O]=C(C)C)[O]8[Ti]5([O]9c8ccccc8)([O]=C(C)C)([O]6c6ccccc6)[O]=P(O%10)(c6ccccc6)O[Ti]68([O]=C(C)C)([O]4c4ccccc4)[O](c4ccccc4)[Ti]([O]=P(O1)(c1ccccc1)O7)([O]26)([O]=P(O8)(c1ccccc1)O5)([O]3c1ccccc1)[O]=C(C)C
• Title of publication: Deep Eutectic-Solvothermal Synthesis of Titanium-Oxo Clusters Protected by π-Conjugate Chromophores
• Authors of publication: Narayanam, Nagaraju; Fang, Wei-Hui; Chintakrinda, Kalpana; Zhang, Lei; Zhang, Jian
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 25.8073 ± 0.0007 Å
• b: 15.8321 ± 0.0004 Å
• c: 21.8036 ± 0.0015 Å
• α: 90°
• β: 97.922 ± 0.003°
• γ: 90°
• Cell volume: 8823.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1979
• Residual factor for significantly intense reflections: 0.1183
• Weighted residual factors for significantly intense reflections: 0.2792
• Weighted residual factors for all reflections included in the refinement: 0.3534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No