Information card for entry 1569653

Structure parameters

• Formula: C538 H654 Bi40 Mo2 N6 O98
• Calculated formula: C538 H654 Bi40 Mo2 N6 O98
• SMILES: [Bi]1234Oc5c6cc(C(C)(C)C)cc5Cc5c7[O]1[Bi]18(O2)[O]2[Bi]9%10[O]%11[Bi]%12%13%14%15([OH2])[O]%16%17[Bi]%18%19[O]%20%21[Bi]%22%23%24%25[O]%26[Bi]%27%28%29[O]%30[Bi]%31([O]%32[Bi]%33%34[O]%27[Bi]%27%35%36%26[O]%26%22[Bi]%22%37%38%39[O]%40[Bi]%41%42([O]%27%22)[O]([Bi]%22%27%16([O]%37[Bi]%16([O]%23%38)([O]%14%19)[O]%15c%14c%15Cc%19c([O]%13%22)c(Cc%13c([O]%12[Bi]%17%32([O]%27)[NH2]CCN)c(Cc%12c%11c(cc(c%12)C(C)(C)C)Cc%11c%12[O]9[Bi]9%17%21[O]([Bi]2%20([O]%28%31)[O]8[Bi]28[O]c%20c(cc(cc%20Cc%20cc(cc(c%20O8)Cc8c([O]12)c(Cc7cc(c5)C(C)(C)C)cc(c8)C(C)(C)C)C(C)(C)C)C(C)(C)C)Cc1c2[O]%29[Bi]7%30Oc8c(cc(cc8Cc2cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O7)c(C6)cc(c1)C(C)(C)C)c1c(Cc2c([O]%259)c(Cc5cc(cc(Cc%14cc(c%15)C(C)(C)C)c5[O]%16%17)C(C)(C)C)cc(c2)C(C)(C)C)cc(cc1Cc%12cc(c%11)C(C)(C)C)C(C)(C)C)cc(c%13)C(C)(C)C)cc(c%19)C(C)(C)C)O%34)c1c2Cc5c([O]%33%41)c(cc(c5)C(C)(C)C)Cc5c([O]%36%42)c(Cc6c7[O]%35[Bi]89%26[O]%39c%11c(cc(cc%11Cc%11c(O9)c(Cc9c([O]%248)c(Cc7cc(c6)C(C)(C)C)cc(c9)C(C)(C)C)cc(c%11)C(C)(C)C)C(C)(C)C)Cc6c%40c(Cc1cc(c2)C(C)(C)C)cc(c6)C(C)(C)C)cc(c5)C(C)(C)C)([O]%10%18)O[Mo](=O)(O3)O[Bi]123Oc5c6cc(C(C)(C)C)cc5Cc5c7[O]1[Bi]18(O2)[O]2[Bi]9%10[O]%11[Bi]%12%13%14%15([OH2])[O]%16%17[Bi]%18%19[O]%20%21[Bi]%22%23%24%25[O]%26[Bi]%27%28%29[O]%30[Bi]%31([O]%32[Bi]%33%34[O]%27[Bi]%27%35%36%26[O]%26%22[Bi]%22%37%38%39[O]%40[Bi]%41%42([O]%27%22)[O]([Bi]%22%27%16([O]%37[Bi]%16([O]%23%38)([O]%14%19)[O]%15c%14c%15Cc%19c([O]%13%22)c(Cc%13c([O]%12[Bi]%17%32([O]%27)[NH2]CCN)c(Cc%12c%11c(cc(c%12)C(C)(C)C)Cc%11c%12[O]9[Bi]9%17%21[O]([Bi]2%20([O]%28%31)[O]8[Bi]28[O]c%20c(cc(cc%20Cc%20cc(cc(c%20O8)Cc8c([O]12)c(Cc7cc(c5)C(C)(C)C)cc(c8)C(C)(C)C)C(C)(C)C)C(C)(C)C)Cc1c2[O]%29[Bi]7%30Oc8c(cc(cc8Cc2cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O7)c(C6)cc(c1)C(C)(C)C)c1c(Cc2c([O]%259)c(Cc5cc(cc(Cc%14cc(c%15)C(C)(C)C)c5[O]%16%17)C(C)(C)C)cc(c2)C(C)(C)C)cc(cc1Cc%12cc(c%11)C(C)(C)C)C(C)(C)C)cc(c%13)C(C)(C)C)cc(c%19)C(C)(C)C)O%34)c1c2Cc5c([O]%33%41)c(cc(c5)C(C)(C)C)Cc5c([O]%36%42)c(Cc6c7[O]%35[Bi]89%26[O]%39c%11c(cc(cc%11Cc%11c(O9)c(Cc9c([O]%248)c(Cc7cc(c6)C(C)(C)C)cc(c9)C(C)(C)C)cc(c%11)C(C)(C)C)C(C)(C)C)Cc6c%40c(Cc1cc(c2)C(C)(C)C)cc(c6)C(C)(C)C)cc(c5)C(C)(C)C)([O]%10%18)O[Mo](=O)(O3)O4.O=CN(C)C.O.O=CN(C)C.O
• Title of publication: Electron delocalization of robust high-nuclear bismuth-oxo clusters for promoted CO₂ electroreduction.
• Authors of publication: Hou, Baoshan; Zheng, Haiyan; Zhang, Kunhao; Wu, Qi; Qin, Chao; Sun, Chunyi; Pan, Qinhe; Kang, Zhenhui; Wang, Xinlong; Su, Zhongmin
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 33
• Pages of publication: 8962 - 8969
• a: 22.5724 ± 0.0015 Å
• b: 23.0297 ± 0.0014 Å
• c: 36.361 ± 0.002 Å
• α: 92.631 ± 0.004°
• β: 103.905 ± 0.004°
• γ: 115.578 ± 0.003°
• Cell volume: 16306.2 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.02 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: 0.1633
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No