Information card for entry 7041377

Structure parameters

• Formula: C36 H72 O24 Ti6
• Calculated formula: C36 H70 O24 Ti6
• SMILES: C1(CC)=[O][Ti]234([O]5[Ti]678([O]9[Ti]%10%11([O]8[Ti]5(O1)([O]2[Ti]12([O]3[Ti]9([O]%101)(OC(CC)=[O]%11)([O]=C(CC)O2)OC(C)C)([O]=C(CC)O4)OC(C)C)([O]=C(CC)O6)OC(C)C)(OC(CC)=[O]7)OC(C)C)OC(C)C)OC(C)C
• Title of publication: Synthetic investigation, structural analysis and photocatalytic study of a carboxylate-phosphonate bridged Ti18-oxo cluster.
• Authors of publication: Fang, Wei-Hui; Zhang, Lei; Zhang, Jian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 803 - 807
• a: 10.879 ± 0.002 Å
• b: 14.4229 ± 0.0018 Å
• c: 18.4 ± 0.003 Å
• α: 90°
• β: 108.582 ± 0.011°
• γ: 90°
• Cell volume: 2736.6 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No