Information card for entry 1566245

Structure parameters

• Formula: C342 H236 Bi38 N4 O178 Ti16
• Calculated formula: C342 H236 Bi38 N4 O178 Ti16
• SMILES: [Bi]12345[O]67[Bi]89%10[O]%11[Bi]%12%13%14[O]%15%16[Bi]%17%18%19%20%217[O]9%12[Bi]79[O]%18[Bi]%12%18%22[O]%23[Bi]%24%25%26%27%16[O]=C%16O[Ti]%28(Oc%29ccccc%29C(=[O][Ti]%29%30%31OC(=O)[C@H]%32CC=CC[C@H]%32C(O[Bi@]%32%33%34%35[O]%36%37[Bi]%38%39[O]%40[Bi]%41%42%43%44[O]%451[Bi]1%46%47%48%49%50[O]%51[Bi]%52%53([O]%54=C(O%53)[C@H]%53CC=CC[C@H]%53C%53=[O][Bi]%55%56%57%54([O]%41%46%52)[O]%41[Bi]%46%52%54[O]21[Bi]12%58%59[O]%60%48[Bi]%48%61%62%63[O]%64%65[Bi]%66%67%68%69[O](=C(O%31)c%31c(O%29)cccc%31)[Bi]%29%64([O]%31[Bi]%64%70%36[O]%47%48[Bi]%366%37%45[O]%32([Bi]6%11([O]8[Bi]8%40[O]%44[Bi]%11%32%37%40[O]%44[Ti]%45(OC(=[O]8)c8ccccc8O%45)(Oc8ccccc8C%44=[O]%32)([O]=C8O[Ti]%32%44(Oc%45c(C(=[O]%346)O%32)cccc%45)(Oc6c8cccc6)Oc6c(C(=[O][Ti]8%32%34([O]=C(O[Ti]%45%47(Oc%48c(C(=[O]%55[Bi]%55%71([O]%72[Bi]%60%65([O]%60[Bi]%65%72([O]%54%59[Bi]%54%59%72%73[O]2([Bi]2%74[O]%75[Bi]%76([O]%171%61)([O]%20%12%24)([O]%182)[O]=C1O[Ti]2%12([O]=C(O[Ti]%17(Oc%18c(C([O]%14%26)=[O]%17)cccc%18)(Oc%14ccccc%14)(OC(=[O]9)[C@@H]9[C@H](C(=[O]%74)O%12)CC=CC9)Oc9ccccc9)c9c(O2)cccc9)(Oc2c1cccc2)[O]=C1c2c(O[Ti]9%12([O]=C(O[Ti]%14%17([O]%66C(=[O]%69)c%18c(O%14)cccc%18)(OC(=[O][Bi]%60%75[O]%68%76)c%14ccccc%14O%17)Oc%14ccccc%14)c%14ccccc%14O%12)(Oc%12c(C([O]%65%59)=[O]9)cccc%12)O1)cccc2)[Bi]12([O]5%21%58)[O]([Bi]5([O]4%10%37)([O]71)[O]=C1O[Ti]47(OC(=[O]%72)c9ccccc9O4)(Oc4ccccc14)[O]=C(O[Ti]1([O]=C4O[Ti]9(O%53)(OC(=[O]%57)c%10ccccc%10O9)(Oc9ccccc49)Oc4ccccc4)(OC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O%73)Oc4c(C([O]%405)=[O]1)cccc4)c1c(O7)cccc1)[Bi]([O]%46[Bi]%41[O]3%11)[O]%542)[O]=C1O[Ti]23(Oc4ccccc14)([O]=C(c1c(O3)cccc1)O%71)Oc1ccccc1C(=O)O2)[O]%50%55[Bi]%51([O]%29%64)[O]=C(O%47)[C@H]1[C@@H](C(=[O]%39)O%34)CC=CC1)[O]%49%56%52)O%45)cccc%48)(Oc1ccccc1)Oc1ccccc1)c1c(O%32)cccc1)Oc1c(cccc1)C(=[O]%43)O8)O%44)cccc6)Oc1ccccc1)[O]=C1O[Ti]23(Oc4ccccc14)([O]=C(c1c(O3)cccc1)O%13)Oc1ccccc1C(=O)O2)[Bi]1%15([O]%19%62%36)[O]([Bi]%31[O]%33%70)[Bi]([O]%251)[O]%63%67)[O]=C1O[Ti]23(OC(=[O]%35)c4ccccc4O2)(Oc2ccccc12)[O]=C(O%30)c1c(O3)cccc1)[O]%38%42)=O)O%28)(Oc1c%16cccc1)(Oc1ccccc1)OC(=[O]%27)[C@H]1CC=CC[C@H]1C%23=[O]%22.N#CC.N#CC.N#CC.N#CC
• 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: 25.2403 ± 0.0001 Å
• b: 43.6932 ± 0.0002 Å
• c: 49.0721 ± 0.0003 Å
• α: 90°
• β: 96.672 ± 0.001°
• γ: 90°
• Cell volume: 53751.6 ± 0.5 ų
• Cell temperature: 100 ± 0.14 K
• Ambient diffraction temperature: 100 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No