Information card for entry 1566244

Structure parameters

• Formula: C306 H304 Bi38 N4 O186 Ti20
• Calculated formula: C306 H304 Bi38 N4 O186 Ti20
• SMILES: [Bi]123[O]4[Bi]5([O]=C6O[Ti]78(Oc9ccccc9C(=O)O7)(Oc7ccccc67)OC(=O)c6c(O8)cccc6)[O]6[Bi]78[O]([Bi]9%10([O]%11[Bi]%12%13%14([O]%15[Bi]%16%17[O]%18[Bi]%19[O]%20[Bi]%21%22(O[Ti]%23%24%25%26[O]%27[Ti]%28([O]%23CC(CO%26)(C[O]%25CC(C%27)(CO%24)CC)CC)(Oc%23ccccc%23C(=[O]%21)O%28)(OC)OC)[O]%21[Bi]%23%24[O]%25[Bi]%26%27[O]%28[Bi]%29[O]%26[Bi]%26%30[O]%27[Bi]%27([O]=C%31O[Ti]%32%33(Oc%34ccccc%34C(=O)O%32)(Oc%32ccccc%31%32)OC(=O)c%31c(O%33)cccc%31)[O]%31[Bi]%20([O]%20%24[Bi]%24%32%15[O]%15[Bi]%33%34[O]%35[Bi]%36%37%38[O]%39[Bi]([O]%40[Bi]6([O]%14[Bi]6%14[O]1%12[Bi]1%12%41[O]%42[Bi]%43([O]([Bi]%44%45([O]([Bi]%28([O]%43%45)[O]=C%28O[Ti]%43%45(Oc%46c(C(=O)O%43)cccc%46)(OC(=O)c%43c(O%45)cccc%43)Oc%43ccccc%28%43)[Bi]%21[O]%44[Bi]%18[O]9%16)[O]%13%231)[Bi]4%11)[O]([Bi]%42([O]%29%12)[O]1[Bi]49[O]%41[Bi]%11%25%20([O]([Bi]([O]%26[Ti]%12%13%16%18[O]%20[Ti]%21([O]%16CC(C[O]%18CC(CC)(CO%12)C%20)(CO%13)CC)(Oc%12c(C(=O)O%21)cccc%12)(OC)OC)([O]9[Bi]9[O]%36[Bi]%39[O]6[Bi]6([O]25)([O]3[Bi]1[O]49)O[Ti]1234[O]5[Ti]9([O]1CC(CO4)(C[O]3CC(C5)(CO2)CC)CC)(Oc1ccccc1C(=[O]6)O9)(OC)OC)([O]%30%11)[O]=C1O[Ti]23(Oc4c(C(=O)O2)cccc4)(Oc2ccccc12)Oc1c(C(=O)O3)cccc1)[Bi]%31%35)[O]%24%38%14)[Ti]1234OCC5(C[O]1[Ti]1([O]3CC(CO2)(CC)C[O]4C5)(OC)(OC)OC(=O)c2ccccc2O1)CC)[O]8[Bi]%40[O]%32[Bi]%15([O]%17%19)[O]%34[Ti]1234OCC5(C[O]1[Ti]1([O]3CC(CO2)(CC)C[O]4C5)(OC)(OC)OC(=O)c2ccccc2O1)CC)([O]%33%37)[O]=C1O[Ti]23(Oc4c(C(=O)O2)cccc4)(OC(=O)c2c(O3)cccc2)Oc2ccccc12)[O]%22%27)[O]7%10)[O]=C1O[Ti]23(Oc4c(C(=O)O2)cccc4)(Oc2ccccc12)Oc1c(C(=O)O3)cccc1)[Ti]1234[O]5[Ti]6([O]3CC(C[O]4CC(CC)(CO1)C5)(CO2)CC)(Oc1c(C(=O)O6)cccc1)(OC)OC.[Ti]123(Oc4c(C(=O)O3)cccc4)(OC(=O)c3ccccc3O2)OC(=O)c2c(O1)cccc2.O=CN(C)C.N(C=O)(C)C.[Ti]123(Oc4c(C(=O)O3)cccc4)(OC(=O)c3ccccc3O2)OC(=O)c2c(O1)cccc2.O=CN(C)C.N(C=O)(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: 23.1533 ± 0.0005 Å
• b: 23.548 ± 0.0005 Å
• c: 23.6018 ± 0.0005 Å
• α: 117.688 ± 0.002°
• β: 115.545 ± 0.002°
• γ: 92.2502 ± 0.0017°
• Cell volume: 9807.3 ± 0.5 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0936
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No