Information card for entry 1566243

Structure parameters

• Formula: C240 H202 Bi38 N10 O145 Ti6
• Calculated formula: C240 H202 Bi38 N10 O145 Ti6
• SMILES: [Bi]12345[O]6[Bi]789%10%11[O]%12%13[Bi]%14([O]%15[Bi]%16%17[O]%18%19[Bi]%20%21%22[O]%23%24[Bi]%25%26%27%18[O]%18%28[Bi]%29%30%31%32%33[O]%34[Bi]%35%36%37[O]%38[Bi]%39%40%41[O]%42[Bi]%38([O]%16[Bi]%12%15%18([O]%30%35[Bi]%126([O]1[Bi]16%15[O]3[Bi]3([O]2[Bi]2%16%18[O]%30[Bi]%35([O]%38[Bi]%43([O]%14%20)[O]%22[Bi]%14%20([O]%21[Bi]%21%22%44[O]%45[Bi]%46%47%48%49[O]%50%25[Bi]%25%51%52%24[O]%24%53[Bi]%13%23%28([O]%26%29)([O]47%35)[O]5%31[Bi]45%53[O]7%25[Bi]%13%23%25%26[O]%28%29[Bi]%31%35%53%54%55[O]%46[Bi]%46%45([O]%52%25[Bi]%25([O]%14%51)([O]%14[Bi]%30%38%24[O]%16[Bi]%14([O]%13[Bi]%13([O]35[Bi]35%14[O]%324[Bi]%507%29([O]%27%33%39)[O]%49%31[Bi]47[O]%40[Bi]%16([O](C%24=[O][Ti]%27%29(OC(=[O][Bi]%42([O]%47[Bi]%19([O]%21%48)OC(=O)c%19c(O)cccc%19)([O]%414)[O]7C4=[O][Ti]7%19(OC(=[O]%54)c%21ccccc%21O%19)(OC(=[O]%22)c%19c(O7)cccc%19)Oc7c4cccc7)c4c(O%27)cccc4)(Oc4ccccc%244)Oc4c(C(=O)O%29)cccc4)[Bi]%34([O]6C(=[O]%37%12)c4c(cccc4)O)([O]%155)[O]%14%16)[O]3[Bi]%28([O]%23%13)([O]=C3O[Ti]45(Oc6ccccc36)(OC(=O)c3c([OH]4)cccc3)OC(=O)c3c(O5)cccc3)[O]%55C(=O)c3ccccc3O)[O]=C(O%26)c3ccccc3O)[O]%25C(=O)c3ccccc3[O-])[O]%46=C(c3c(cccc3)O)[O]%20%44)[O]%53C(=[O]%35)c3ccccc3O)[O]%43C3=[O][Ti]45(OC(=[O]%18)c6c(O4)cccc6)(Oc4ccccc34)Oc3c(C(=O)O5)cccc3)[O]2C2=[O][Ti]34(OC(=[O]%10)c5ccccc5O4)(OC(=[O]1)c1c(O3)cccc1)Oc1c2cccc1)OC(c1c(O)cccc1)=O)[O]9C(=[O]8)c1ccccc1O)[O]=C(O%17)c1ccccc1O)[O]%36C(=O)c1ccccc1[O-])([O]=C1O[Ti]23(Oc4ccccc14)(OC(=O)c1c([OH]2)cccc1)OC(=O)c1c(O3)cccc1)[O]%11C(=O)c1ccccc1O.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• 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