Information card for entry 1573159

Structure parameters

• Formula: C196 H172 N4 O92 Ti14
• Calculated formula: C178 H136 N4 O86 Ti14
• SMILES: c12ccccc1O[Ti]1345[O]=C2O[Ti]2678O[Ti]9%10%11([O]=C(O[Ti]%12%13([O]=C(c%14ccccc%14O)O[Ti]%14(O%12)([O]=C(c%12c(cccc%12)O4)O3)([O]=C(c3ccccc3O)O%13)O[Ti]34%12%13[O]=C(c%15ccccc%15O3)O[Ti]3%15%16%17O[Ti]%18%19([O]=C%20c%21ccccc%21O[Ti]%21%22(O%20)([O]=C(c%20ccccc%20O%21)O[Ti](O3)([O]=C(c3c(cccc3)O)O%15)(O%14)(OC(c3c(cccc3)O)=[O]%16)[O]=C(C)C)OC(c3ccccc3O%22)=[O]5)(OC(c3c(cccc3)O)=[O][Ti]35(OC(c%14ccccc%14O)=[O][Ti](O1)(O[Ti](O2)([O]=C(c1c(cccc1)O)O6)(OC(=[O]7)c1c(cccc1)O)([O]=C(C)C)[O]=C1c2ccccc2O[Ti]26([O]=C(c7ccccc7O2)O%11)(O1)OC(c1ccccc1=[O]6)O%13)(O3)([O]=C(c1c(cccc1)O%12)O4)OC(c1ccccc1O)=[O]5)(O%18)OC(c1ccccc1O)=[O]%19)[O]=C(c1ccccc1O)O%17)(O9)[O]=C(c1ccccc1O)O%10)c1c(O)cccc1)OC(c1ccccc1O)=[O]8.[NH4+].C(#N)C.[NH4+].N#CC
• Title of publication: Guest modulating the photoactivity of a titanium-oxide cage.
• Authors of publication: Wang, Dexin; Liu, Yanshu; Zhang, Guanyun; Chu, Menghui; Gao, Fangfang; Chen, Guanjie; Wang, Guo; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 19952 - 19961
• a: 16.8649 ± 0.0004 Å
• b: 18.7159 ± 0.0004 Å
• c: 18.7422 ± 0.0005 Å
• α: 119.555 ± 0.002°
• β: 100.296 ± 0.002°
• γ: 91.512 ± 0.002°
• Cell volume: 5017.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No