Information card for entry 1574749

Structure parameters

• Chemical name: [Ce24O28(OH)8(OOCC10H7)30(py)4]
• Formula: C400 H284 Ce24 N14 O96
• Calculated formula: C400 H284 Ce24 N14 O96
• SMILES: n1ccccc1.[Ce]1234567[O]89[Ce]%10%11%12%13%14%15([O]%16[Ce]%17%18%19%20%21([O]%22[Ce]%23%24%259([O]9%26[Ce]%27%28%29%30%318[O]8%10[Ce]%10%32%33%34%16([O]%16[Ce]%35%36%37%388([O]%12C(=[O]%13)c8cc%12ccccc%12cc8)[O]8%30[Ce]%12%13%30%39([O]%40[Ce]%41%42%43%44([O]%23)([O]4%28%12)([O]4[Ce]%12%23%28%40([O]%13[Ce]%13%40%458([O]8%12[Ce]%12%46%47%484([O]%29%41[Ce]4%29%419([O]9[Ce]%49%50%51%52([O]%53%54[Ce]%55%56%57%58%59%60(O[Ce]%61%62%63([O]%17%10[Ce]%22%269%54([O]%27%32[Ce]9%10%17%22%53([O]%26%34[Ce]%27%32%34%53([O]%33%61)([O]%55%62)([O]%579[Ce]9%33([O]=C(O%60)c%54cc%55ccccc%55cc%54)([O]%32C(=[O]%34)c%32cc%34ccccc%34cc%32)[O]%32%22[Ce]%22%34%54([O]%56)([O]%47[Ce]%47%558(O[Ce]8%56%32([O]%45%10[Ce]%10%16%26([O]%27C(=[O]%10)c%10cc%16ccccc%16cc%10)([O]%35%40)([O]=C(O%38)c%10cc%16ccccc%16cc%10)[O]8C(=[O]%56)c8cc%10ccccc%10cc8)([O]%22%47)([O]%53)(OC(=[O]%55)c8cc%10ccccc%10cc8)[O]=C(O9)c8cc9ccccc9cc8)([O]=C(O%34)c8cc9c(cccc9)cc8)(OC(=[O]%23)c8cc9ccccc9cc8)[O]=C(O%28)c8cc9ccccc9cc8)([O]%48%50%17)([O]%51C(=[O]%52)c8cc9ccccc9cc8)[O]%33C(=[O]%54)c8cc9ccccc9cc8)OC(=[O]%63)c8cc9c(cccc9)cc8)[O]%31%13%46)[n]8ccccc8)([O]=C(O%19)c8cc9ccccc9cc8)(OC(=[O]%20)c8cc9ccccc9cc8)[O]=C(O%59)c8cc9ccccc9cc8)[O]%49C(=[O]%58)c8cc9ccccc9cc8)([O]=C(O%29)c8cc9ccccc9cc8)[O]%12%41)([O]=C([O]%254)c4cc8ccccc8cc4)[O]%43C(=[O]%44)c4cc8ccccc8cc4)[n]4ccccc4)[n]4ccccc4)([O]=C(O%42)c4cc8ccccc8cc4)[O]=C(O%39)c4cc8ccccc8cc4)[O]5C(=[O]6)c4cc5ccccc5cc4)([O]%15)([O]7C(=[O]%30)c4cc5ccccc5cc4)[O]%37C(=[O]%36)c4cc5ccccc5cc4)[n]4ccccc4)([O]3C(=[O]%24)c3cc4ccccc4cc3)(OC(=[O]%18)c3cc4ccccc4cc3)[O]%14%21)[O]=C(O%11)c3cc4ccccc4cc3)[O]1C(=[O]2)c1cc2ccccc2cc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Photoabsorption of 1–2 nm molecular Ce-oxo nanoclusters versus ceria: intervalence charge transfer but no size effects
• Authors of publication: Brown, Stephen E.; Pike, Sebastian D.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 11659 - 11668
• a: 26.0526 ± 0.0005 Å
• b: 42.5286 ± 0.0007 Å
• c: 35.9018 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 39778.5 ± 1.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1581
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections: 0.2566
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No