Information card for entry 1557785

Structure parameters

• Formula: C69 H154 O47 Ti17
• Calculated formula: C48 H102 O46 Ti17
• SMILES: [Ti]123(OC(C)C)[O]4[Ti]567([OH2])[O]1[Ti]189(OC(C)C)[O]%10%11[Ti]%12%13[O]%14%15[Ti]%16%17([OH2])O[Ti]%18(OC(C)C)(O[Ti]%19([O]%20[Ti]%10(O[Ti]%14OC(C)C)([O]%10[Ti]%14%11([O]2[Ti]24(OC(C)C)([O]([Ti]4([O]6[Ti]([O]5[Ti]%15(O1)(OC(C)C)OC(C)C)([OH2])(O4)O%17)(OC(C)C)([O]7%132)O[Ti](O%12)(O%16)OC(C)C)C(C)C)O[Ti]([O]%14[Ti]%20%10([OH2])O%19)(OC(C)C)OC(C)C)([O]39)[OH2])([O]8C(C)C)OC(C)C)(O%18)[OH2])Oc1ccc(cc1)O[Ti]123(OC(C)C)[O]4[Ti]567([OH2])[O]1[Ti]189(OC(C)C)[O]%10%11[Ti]%12%13[O]%14%15[Ti]%16%17([OH2])O[Ti]%18(OC(C)C)(O[Ti]%19([O]%20[Ti]%10(O[Ti]%14OC(C)C)([O]%10[Ti]%14%11([O]2[Ti]24(OC(C)C)([O]([Ti]4([O]6[Ti]([O]5[Ti]%15(O1)(OC(C)C)OC(C)C)([OH2])(O4)O%17)(OC(C)C)([O]7%132)O[Ti](O%12)(O%16)OC(C)C)C(C)C)O[Ti]([O]%14[Ti]%20%10([OH2])O%19)(OC(C)C)OC(C)C)([O]39)[OH2])([O]8C(C)C)OC(C)C)(O%18)[OH2])Oc1ccc(cc1)[O-]
• Title of publication: Surface-Enhanced Raman Scattering of Phenols and Catechols by a Molecular Analogue of Titanium Dioxide.
• Authors of publication: Liu, Caiyun; Hu, Junyi; Biswas, Subharanjan; Zhu, Feng; Zhan, Jinhua; Wang, Guo; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: Analytical chemistry
• Year of publication: 2020
• Journal volume: 92
• Journal issue: 8
• Pages of publication: 5929 - 5936
• a: 22.4736 ± 0.0019 Å
• b: 24.012 ± 0.002 Å
• c: 20.6252 ± 0.0017 Å
• α: 90°
• β: 97.765 ± 0.002°
• γ: 90°
• Cell volume: 11028 ± 1.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.1231
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No