Information card for entry 4126424

Structure parameters

• Formula: C400 H600 Ag141 Cl12 S40
• Calculated formula: C400 H600 Ag141 Cl12 S40
• SMILES: C12(CC3CC(CC(C1)C3)C2)[S]12[Ag][S]3(C45CC6CC(CC(C5)C6)C4)[Ag][S]45(C67CC8CC(CC(C7)C8)C6)[Ag]67[S]8(C9%10CC%11CC(C9)CC(C%10)C%11)[Ag][S]9(C%10%11CC%12CC(CC(C%11)C%12)C%10)[Ag][S]%10%11([Ag]%12%13[S](C%14%15CC%16CC(C%14)CC(C%15)C%16)([Ag]%14[S]%15(C%16%17CC%18CC(C%16)CC(C%18)C%17)[Ag][S]%16%17([Ag]%18%19[S]%20(C%21%22CC%23CC(C%21)CC(C%22)C%23)[Ag][S]%21(C%22%23CC%24CC(C%23)CC(C%22)C%24)([Ag][S]%22(C%23%24CC%25CC(C%23)CC(C%24)C%25)[Ag][S]%23(C%24%25CC%26CC(C%24)CC(C%25)C%26)([Ag][S]%24%25(C%26%27CC%28CC(C%26)CC(C%27)C%28)[Ag][S]%26%27(C%28%29CC%30CC(C%28)CC(C%29)C%30)[Ag]%28[S]%29%30(C%31%32CC%33CC(CC(C%31)C%33)C%32)[Ag][S]%31(C%32%33CC%34CC(C%33)CC(C%32)C%34)([Ag]%27)[Ag][S]%27([Ag][S](C%32%33CC%34CC(C%33)CC(C%32)C%34)([Ag][S](C%32%33CC%34CC(CC(C%32)C%34)C%33)([Ag]%26)([Ag]%24[Cl][Ag]%18[Ag]%18%24%26([Ag]%32%33%34%35%36[Ag]%37%38%39%40[Ag]%41[Ag]%42%43%44%34[Ag][Ag]%32([Ag])([Ag]%24)([Ag]Cl)[Ag][Ag]%24%32%34%45%35[Ag]%35%46[Ag][Ag]%47[Ag]%33([Ag])([Ag]%12Cl)([Ag]%12%33[Ag]%14[Ag]%47[Ag]%14%47%48%49%46[Ag]%46%50%51%52%36[Ag]%36%53%54%55[Ag]%56%26[Ag][Ag]([Ag]%18[Ag]%12)[Ag]%12%18%33%52[Ag]%36[Ag]%22([S]%22%26(C%33%36CC%52CC(CC(C%33)C%52)C%36)[Ag][S]%33%36(C%52%57CC%58CC(CC(C%52)C%58)C%57)[Ag][S]%52%57(C%58%59CC%60CC(C%58)CC(C%59)C%60)[Ag]%26[Cl][Ag]%54[Ag]%26([S]%54(C%58%59CC%60CC(C%58)CC(C%59)C%60)([Ag]%57)[Ag]%57[S]%58(C%59%60CC%61CC(CC(C%59)C%61)C%60)([Ag]%52)[Ag][S]%52([Ag]%59%60[S]%61(C%62%63CC%64CC(C%62)CC(C%63)C%64)[Ag][S]%62(C%63%64CC%65CC(C%64)CC(C%63)C%65)([Ag][S](C%63%64CC%65CC(C%63)CC(C%64)C%65)([Ag]%30%41[Ag]%44Cl)[Ag][S](C%30%41CC%44CC(C%30)CC(C%41)C%44)([Ag]%54)([Ag]%30[S]([Ag]%29)([Ag][S](C%29%41CC%44CC(C%29)CC(C%41)C%44)([Ag]%25([Ag]%37)[Ag]%38[Cl]%28)[Ag]%23[S](C%23%25CC%28CC(C%23)CC(C%28)C%25)([Ag]%22)[Ag][S]%26%30C%22%23CC%25CC(C%22)CC(C%23)C%25)C%22%23CC%25CC(C%23)CC(C%22)C%25)[Ag]%61)[Ag]([S](C%22%23CC%25CC(CC(C%22)C%25)C%23)([Ag]9)[Ag]([S]([Ag]%31)(C9%22CC%23CC(C9)CC(C%22)C%23)([Ag]%62)[Ag]%27)([Ag]%34Cl)[Ag]%45)[S](C9%22CC%23CC(C9)CC(C%23)C%22)([Ag]8[Ag]8[Ag]%42([Ag]%51([Ag]([Ag]%35)[Ag]%248)([Ag])([Ag]6Cl)[Ag]7%47)[Ag][Ag]6[Ag]%46([Ag]%40([Ag][Ag]%55[Ag]%39[Ag]%56)[Ag][Ag]%436)([Ag][Ag]%50([Ag])([Ag]%14)([Ag]Cl)[Ag]%12)([Ag]%59[Cl]%57)[Ag]%60)[Ag]%52)([Ag][S](C67CC8CC(C7)CC(C6)C8)([Ag]%58)([Ag]4)[Ag][S](C46CC7CC(CC(C4)C7)C6)([Ag]5)([Ag]%33)[Ag][S]([Ag]1([Ag]%48Cl)[Ag]%49)([Ag]%21)([Ag]%36)C14CC5CC(C1)CC(C4)C5)C14CC5CC(CC(C5)C4)C1)[Ag]%53)[Ag]%18Cl)[Ag]%13%32)[Ag]%19)[Ag]%16)([Ag]%17)[Ag]%10)(C14CC5CC(CC(C1)C5)C4)[Ag]%11)[Ag]%20)[Ag]2%15)C12CC4CC(CC(C4)C2)C1)[Ag]3)C12CC3CC(CC(C2)C3)C1
• Title of publication: Bulky Surface Ligands Promote Surface Reactivities of [Ag141X12(S-Adm)40](3+) (X = Cl, Br, I) Nanoclusters: Models for Multiple-Twinned Nanoparticles.
• Authors of publication: Ren, Liting; Yuan, Peng; Su, Haifeng; Malola, Sami; Lin, Shuichao; Tang, Zichao; Teo, Boon K.; Häkkinen, Hannu; Zheng, Lansun; Zheng, Nanfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 28.3815 ± 0.0006 Å
• b: 47.031 ± 0.0007 Å
• c: 46.147 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 61597 ± 3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.1089
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No