Information card for entry 1566241

Structure parameters

• Formula: C252 H222 Bi38 N6 O158 Ti14
• Calculated formula: C234 H180 Bi38 O152 Ti14
• SMILES: C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.c12C(=O)O[Ti]34(Oc5ccccc5C(=O)O3)(OC(=O)c3ccccc3O4)Oc2cccc1.[Bi]1234[O]56[Bi]7[O]8[Bi]9O[Bi]%10[O]%11[Bi]%12[O]%134[Bi]4%146[O]6%15[Bi]%16%175[O]51[Bi]1%18[O]%19[Bi]%20[O]%16[Bi]%16[O]%21[Bi]%15[O]%15[Bi]%21O[Bi]%21[O]%22[Bi]%23[O]%24%17[Bi]%17%255[O]52[Bi]2[O]%26[Bi]%27O[Bi]%28[O]([Bi]%29[O]%30%25[Bi]%256%24[O]64[Bi]%135%30[O]%27[Bi]4[O]5[Bi]([O]%28%29)O[Bi]([O]%13[Bi]%15O[Bi]([O]([Bi]([O]%10%12)O4)[Bi]65%13)[O]9%14)[O]%21%25)[Bi]4[O]%17[Bi]([O]%18[Bi](O%20)[O]%23[Bi]%22O4)O[Bi]4[O]1[Bi]([O]3[Bi]%11O[Bi]%26[O]24)O[Bi]%19[O]7[Bi]8O%16.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.c12C(=O)O[Ti]34(OC(=O)c5ccccc5O3)(OC(=O)c3ccccc3O4)Oc2cccc1
• Title of publication: Stepwise Assembly and Reversible Structure Transformation of Ligated Titanium Coated Bismuth-Oxo Cores: Shell Morphology Engineering for Enhanced Chemical Fixation of CO2
• Authors of publication: Zhang, Lei; Ding, Qing-Rong; Yu, Yinghua; Cao, Changsheng; Zhang, Jian
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 24.8265 ± 0.0005 Å
• b: 24.8265 ± 0.0005 Å
• c: 120.4773 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 64308 ± 2 ų
• Cell temperature: 99.97 ± 0.11 K
• Ambient diffraction temperature: 99.97 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2302
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No