Information card for entry 1566243

Structure parameters

• Formula: C240 H202 Bi38 N10 O145 Ti6
• Calculated formula: C240 H202 Bi38 N10 O145 Ti6
• SMILES: [Bi]1234[O]5[Bi]6[O]7[Bi]8([O]9[Bi]%10[O]%11[Bi]%12%13%14%15[O]%16%17[Bi]%18%19%20%21([Bi]%22%23[O]%18[Bi]%18[O]%24[Bi]([O]1[Bi]5O%23)[O]3[Bi]1[O]2[Bi]2[O]3[Bi]5O[Bi]%23[O]8[Bi]8%25[O]%26%13[Bi]%13%17([O]%17%27[Bi]%283[O]2[Bi]2[O]3[Bi]%29[O]1[Bi]1%30%17([O]%17%31[Bi]%32%26%27([O]%26%12[Bi]%12%27%33[O]%34[Bi]%35[O]%36[Bi]([O]%29[Bi]3%17%36)([O]3[Bi]%17%24[O]%201[Bi]1%31%26[O]%15%21[Bi]%15%20[O]([Bi]([O]%10[Bi]79%16)[O]%22%15)[Bi]([O]%27[Bi]%11[O]%33[Bi]7[O]8[Bi]([O]%23%25)[O]%32[Bi]([O]%282)O[Bi]%34[O]%127)[O]%20[Bi](O[Bi]3[O]%18%17)[O]%351)OC(=O)c1ccccc1O)[O]%30)[O]4%19%13)[O]65)[O]%14)OC(=O)c1ccccc1O.[Ti]123(OC(=O)c4c(O1)cccc4)(OC(=O)c1c([OH]2)cccc1)OC(=O)c1c(O3)cccc1.[Ti]123(OC(=O)c4ccccc4O3)(OC(=O)c3c(O2)cccc3)Oc2c(C(=O)O1)cccc2.[Ti]123(OC(=O)c4ccccc4O2)(OC(=O)c2c(O1)cccc2)Oc1c(C(=O)O3)cccc1.[O-]C(=O)c1ccccc1[O-].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=C([O-])c1ccccc1O.[O-]C(=O)c1c(cccc1)O.[O-]C(=O)c1ccccc1O.c1(c(O)cccc1)C(=O)[O-].[Ti]123(OC(=O)c4c(O1)cccc4)(OC(=O)c1c([OH]2)cccc1)OC(=O)c1c(O3)cccc1.[Ti]123(OC(=O)c4ccccc4O3)(OC(=O)c3c(O2)cccc3)Oc2c(C(=O)O1)cccc2.[Ti]123(OC(=O)c4ccccc4O2)(OC(=O)c2c(O1)cccc2)Oc1c(C(=O)O3)cccc1.O=C([O-])c1ccccc1[O-].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.[O-]C(=O)c1ccccc1O.O=C(c1c(cccc1)O)[O-].O=C([O-])c1ccccc1O.c1(c(O)cccc1)C(=O)[O-]
• 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: 31.6643 ± 0.0003 Å
• b: 33.3838 ± 0.0003 Å
• c: 35.4595 ± 0.0003 Å
• α: 90°
• β: 91.569 ± 0.001°
• γ: 90°
• Cell volume: 37469.3 ± 0.6 ų
• Cell temperature: 104.2 ± 0.3 K
• Ambient diffraction temperature: 104.2 ± 0.3 K
• Number of distinct elements: 6
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No