Information card for entry 1544788

Structure parameters

• Formula: C697 H897 Ag115 P12 S81
• Calculated formula: C697 H897 Ag115 P12 S81
• SMILES: [Ag]12[Ag]3[S](Cc4ccc(cc4)C(C)(C)C)[Ag]4[S]56[Ag]78[Ag]9%10[S]7(Cc7ccc(cc7)C(C)(C)C)[Ag]7%11[S]%12(Cc%13ccc(cc%13)C(C)(C)C)[Ag]%13[S](Cc%14ccc(cc%14)C(C)(C)C)[Ag]%14[S]%15(Cc%16ccc(cc%16)C(C)(C)C)[Ag]%16%17[S]%18(Cc%19ccc(cc%19)C(C)(C)C)[Ag][S]%19(Cc%20ccc(cc%20)C(C)(C)C)[Ag][S]%20%21%22%23[Ag]%24[S]%25%26%27%28[Ag]%29%30%31[Ag]%32[S]%33(Cc%34ccc(cc%34)C(C)(C)C)[Ag]%34[S]%35(Cc%36ccc(cc%36)C(C)(C)C)[Ag]%36%37[Ag]%38%39%40%41[Ag]%42[S]9(Cc9ccc(cc9)C(C)(C)C)[Ag]9[S]%40([Ag]6)[Ag][S]6%40[Ag]%43%44%45[Ag]%46%47[Ag]5[S]5%48%49[Ag][S]%503[Ag]3%51%52%53[Ag]%54%55%56[Ag]%57[S]%58%59%17[Ag][S](Cc%17ccc(cc%17)C(C)(C)C)[Ag]%17%60[Ag]%61%62%63[Ag]%64%65[S]%66(Cc%67ccc(cc%67)C(C)(C)C)[Ag]%67[S]%68%51[Ag][S]%60%62[Ag]%51%54[Ag]%54[S]%60(Cc%62ccc(cc%62)C(C)(C)C)[Ag]%62[S]%17(Cc%17ccc(C(C)(C)C)cc%17)[Ag]%17%19[S]%19%57%51[Ag][S]%51%57%69%70[Ag]%71%72[S]%73%74%75[Ag]%76%77%69[Ag]%69%60%51[S]%51(Cc%60ccc(cc%60)C(C)(C)C)[Ag]%70[S]%60(Cc%70ccc(cc%70)C(C)(C)C)[Ag]%70%73[S]%73(Cc%78ccc(cc%78)C(C)(C)C)[Ag]%78[S]%79(Cc%80ccc(cc%80)C(C)(C)C)[Ag][S]%80%81%45[Ag]5[Ag]5%45%82[Ag]%83[S]%71%82([Ag]%22)[Ag]%22%71[S]%82%84%85[Ag]%19[S]%19%17[Ag]%17([S]%62([Ag]%57)Cc%57ccc(cc%57)C(C)(C)C)[Ag]%57%62[S]([Ag]%85)(Cc%85ccc(cc%85)C(C)(C)C)[Ag]%85[S]%86%87([Ag]%19)[Ag][S]%19%88[Ag]%20%59[Ag]%28[S](Cc%28ccc(cc%28)C(C)(C)C)([Ag]%18%19[P](c%18ccccc%18)(c%18ccccc%18)CCCCCC[P]%62(c%18ccccc%18)c%18ccccc%18)[Ag]%18([P](CCCCCC[P]%85(c%19ccccc%19)c%19ccccc%19)(c%19ccccc%19)c%19ccccc%19)[Ag]%19([S]%30[Ag]%88)[S]%34(Cc%20ccc(cc%20)C(C)(C)C)[Ag]%20%30%28[Ag]%26([S]%26%37%41%20[Ag]%20[Ag]6([S]8%11%39%42)[Ag]8%50([S]45%24)[S]4%20%13%14([Ag]%25%58)([Ag]%26[S](Cc5ccc(cc5)C(C)(C)C)([Ag]%12[S]%36Cc5ccc(cc5)C(C)(C)C)[Ag]%15%27[S]%18%19Cc5ccc(cc5)C(C)(C)C)[Ag]56[Ag]([S]6%16Cc6ccc(cc6)C(C)(C)C)([S]%61%64Cc6ccc(cc6)C(C)(C)C)[S](Cc6ccc(cc6)C(C)(C)C)([Ag]([Ag]3%66[S]59%52%55%63)[S]1Cc1ccc(cc1)C(C)(C)C)[Ag]1[S]7Cc7ccc(cc7)C(C)(C)C)[Ag]%35%38[S]%46%45[Ag][S]35%28[Ag]679[Ag]%11%12[S]6(Cc6ccc(cc6)C(C)(C)C)[Ag]([S]%13(Cc6ccc(cc6)C(C)(C)C)[Ag]36([Ag]%13([P](CCCCCC[P]8(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[S]([Ag]5%44)(Cc3ccc(cc3)C(C)(C)C)[Ag]4[P](c3ccccc3)(c3ccccc3)CCCCCC[P]%10(c3ccccc3)c3ccccc3)[Ag]3%33[S](Cc4ccc(cc4)C(C)(C)C)[Ag]7[S]9%71([Ag]%23%84%87)([Ag][S]%31%30[Ag][S]63[Ag]%40)[Ag]%86([S]%32([Ag]%21)Cc3ccc(cc3)C(C)(C)C)[S](Cc3ccc(cc3)C(C)(C)C)[Ag][S]%11Cc3ccc(cc3)C(C)(C)C)[S]3(Cc4ccc(cc4)C(C)(C)C)[Ag]%81([S]%70(Cc4ccc(cc4)C(C)(C)C)[Ag][S]%72%22%12([Ag]%80%29)([Ag][S](Cc4ccc(cc4)C(C)(C)C)[Ag]%82[S]%17%57Cc4ccc(cc4)C(C)(C)C)[Ag]3[S]([Ag]%60)Cc3ccc(cc3)C(C)(C)C)[S](Cc3ccc(cc3)C(C)(C)C)[Ag]%43[S]%47(Cc3ccc(cc3)C(C)(C)C)[Ag]%79[S]1(Cc1ccc(cc1)C(C)(C)C)[Ag]1%48([S]2(Cc2ccc(cc2)C(C)(C)C)[Ag][S]%53%56%54%76%83)[Ag]%49%74[S]1%78[Ag][S]%77%69([Ag]%68)[Ag]%51([P](c1ccccc1)(c1ccccc1)CCCCCC[P]%65(c1ccccc1)c1ccccc1)[S]([Ag]%75)(Cc1ccc(cc1)C(C)(C)C)[Ag]%73[P](CCCCCC[P]%67(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: [Ag115S34(SCH2C6H4tBu)47(dpph)6]: synthesis, crystal structure and NMR investigations of a soluble silver chalcogenide nanocluster
• Authors of publication: Bestgen, Sebastian; Fuhr, Olaf; Breitung, Ben; Kiran Chakravadhanula, Venkata Sei; Guthausen, Gisela; Hennrich, Frank; Yu, Wen; Kappes, Manfred M.; Roesky, Peter W.; Fenske, Dieter
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2235
• a: 29.4745 ± 0.0004 Å
• b: 35.8121 ± 0.0005 Å
• c: 48.4263 ± 0.0007 Å
• α: 86.379 ± 0.001°
• β: 75.637 ± 0.001°
• γ: 74.164 ± 0.001°
• Cell volume: 47638.4 ± 1.2 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.186
• Residual factor for significantly intense reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.3358
• Weighted residual factors for all reflections included in the refinement: 0.3793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No