Information card for entry 1573158

Structure parameters

• Formula: C196 H164 Cs2 N2 O92 Ti14
• Calculated formula: C184 H140 Cs2 N2 O88 Ti14
• SMILES: CC(=O)C.c12ccccc1O[Ti]1345[O]=C2O[Ti]2678O[Ti]9([O]=C(C)C)(OC(=[O]2)c2ccccc2O)([O]=C(c2c(cccc2)O)O7)O[Ti]27%10(O5)O[Ti]5%11([O]=C(c%12ccccc%12O)O2)(O[Ti]2%12([O]=C%13c%14ccccc%14O[Ti]%14%15(O%13)([O]=C(c%13c(O%14)cccc%13)O4)[O]=C(c4c(cccc4)O%15)O[Ti]4%13%14(O[Ti]([O]=C%15c%16ccccc%16O[Ti]%16%17(O%15)([O]=C(c%15ccccc%15O%16)O7)[O]=C7c%15c(cccc%15)O[Ti]%15%16([O]=C(c%18ccccc%18O%15)O[Ti]%15%18(O[Ti]%19%20(O[Ti]([O]=C(c%21ccccc%21O)O%19)([O]=C(c%19ccccc%19O3)O1)(OC(c1ccccc1O)=[O]%20)(O%14)O%17)([O]=C(O%15)c1c(O)cccc1)OC(c1c(cccc1)O)=[O]%18)(OC(c1ccccc1O)=[O]6)O8)(O7)[O]=C(c1c(cccc1)O%16)O9)(OC(c1ccccc1O)=[O]4)([O]=C(c1c(cccc1)O)O2)(OC(c1c(cccc1)O)=[O]%13)O%12)[O]=C(C)C)(OC(c1c(cccc1)O)=[O]5)[O]=C(c1c(cccc1)O)O%11)OC(c1ccccc1O)=[O]%10.[Cs+].N#CC.CC(C)=O.[Cs+].C(#N)C
• 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: 16.918 ± 0.0003 Å
• b: 18.7743 ± 0.0003 Å
• c: 18.7972 ± 0.0003 Å
• α: 119.575 ± 0.002°
• β: 100.097 ± 0.001°
• γ: 91.79 ± 0.001°
• Cell volume: 5063.55 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No