Information card for entry 7043804

Structure parameters

• Formula: C60 H96 O24 Ti6
• Calculated formula: C60 H94 O24 Ti6
• SMILES: [O]12[Ti]345([O]=C([C@@H]6CCC=CC6)O[Ti]671([O]4[Ti]14([O]6[Ti]68([O]9[Ti]%10([O]5[Ti]29([O]=C([C@H]2CC=CCC2)O3)(OC([C@H]2CC=CCC2)=[O]%10)OC(C)C)([O]16)(OC([C@@H]1CC=CCC1)=[O]8)OC(C)C)(OC(C)C)OC([C@@H]1CC=CCC1)=[O]4)(OC([C@@H]1CC=CCC1)=[O]7)OC(C)C)OC(C)C)OC(C)C
• Title of publication: Synthesis and photocatalytic H2 evolution properties of four titanium-oxo-clusters based on a cyclohex-3-ene-1-carboxylate ligand.
• Authors of publication: Gao, Mei-Yan; Chen, Shumei; Hu, Lan-Xia; Zhang, Lei; Zhang, Jian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• a: 13.1484 ± 0.0003 Å
• b: 18.4303 ± 0.0004 Å
• c: 14.8673 ± 0.0003 Å
• α: 90°
• β: 93.763 ± 0.002°
• γ: 90°
• Cell volume: 3595.01 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No