Information card for entry 7043805

Structure parameters

• Formula: C60 H96 O24 Ti6
• Calculated formula: C60 H96 O24 Ti6
• SMILES: O(C(C)C)[Ti]1235[O]7[Ti]89(OC(C)C)([O]1[Ti]14([O]%10[Ti]%12(OC(C)C)([O]%11[Ti]%147([O]=C(O2)[C@@H]2CCC=CC2)(OC(C)C)[O]5[Ti]%10%11(OC(C)C)([O]=C([C@H]2CC=CCC2)O%14)OC([C@@H]2CC=CCC2)=[O]%12)([O]91)OC(=[O]4)[C@H]1CCC=CC1)(OC(C)C)OC(=[O]8)[C@H]1CCC=CC1)OC([C@H]1CC=CCC1)=[O]3
• 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: 11.5608 ± 0.0005 Å
• b: 12.8939 ± 0.0007 Å
• c: 12.9786 ± 0.0007 Å
• α: 106.678 ± 0.004°
• β: 104.405 ± 0.004°
• γ: 102.066 ± 0.004°
• Cell volume: 1711.04 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No