Information card for entry 4131056

Structure parameters

• Formula: C472 H466 Ag67 B3 P8 S32
• Calculated formula: C448 H446 Ag67 B2 P8 S32
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P](c1ccccc1)(c1ccccc1)([Ag]12[S]3([Ag]4[S]5([Ag]6[S]7([Ag]8[S]9([Ag]3[Ag]3[S]%10([Ag]%11%12[S]%13([Ag][S]([Ag][S]23c2c(cc(cc2)C)C)([Ag]23[S]%14([Ag]%15[Ag]%16[S]%17([Ag]%18[S]%19([Ag]%20[S]%21([Ag]%22[S]%16(c%16c(cc(cc%16)C)C)[Ag]%14([P](c%14ccccc%14)(c%14ccccc%14)c%14ccccc%14)[S]%14([Ag]%16%22[S]%22(c%23c(cc(cc%23)C)C)[Ag]%23%24%25%16[S]%16([Ag][S]%26([Ag]%274[S]1([Ag]14%27[Ag]%27%28[Ag]%29%30[Ag]%31%32[Ag]%33%34[S]([Ag]6[S]6(c%35c(cc(cc%35)C)C)[Ag][S]%35([Ag][S]%33(c%33c(cc(cc%33)C)C)[Ag][S]([Ag]%20[S]%20(c%33c(cc(cc%33)C)C)[Ag]%33%35[Ag]%35%36%37%38[Ag]%39%40%41%42[S]([Ag]8%39[S]([Ag]8[S]%39([Ag][S]%40(c%40c(cc(cc%40)C)C)[Ag][S]([Ag]%40%18[S]([Ag]%18%39%40[Ag]%39%40%43%12[Ag]%12%44%28[Ag]%11%308[Ag]8%11%36%42[Ag]%29%41[Ag]%32%358[Ag]8%28%25%34[Ag]%25%37%39%11[Ag]%11%29%24%28[Ag]%24%23[Ag]%23%28[Ag]%30%18[Ag]%40([Ag]%33%23[Ag]%388%29%24)[Ag]%43%30([Ag]2%11%28[Ag]%14[S]1([Ag]%16)c1c(cc(cc1)C)C)[Ag]34%44%25[Ag]%27%31%12)(c1c(cc(cc1)C)C)[Ag]%17([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]%15([Ag]%13)c1c(cc(cc1)C)C)(c1c(cc(cc1)C)C)[Ag]%19%20[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C)([Ag]9%10[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C)(c1c(cc(cc1)C)C)[Ag]76[P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1c(cc(cc1)C)C)[Ag]%21%22[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C)(c1c(cc(cc1)C)C)[Ag]5%26[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: [Ag₆₇(SPhMe₂)₃₂(PPh₃)₈]³⁺: Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster.
• Authors of publication: Alhilaly, Mohammad J.; Bootharaju, Megalamane S.; Joshi, Chakra P.; Besong, Tabot M.; Emwas, Abdul-Hamid; Juarez-Mosqueda, Rosalba; Kaappa, Sami; Malola, Sami; Adil, Karim; Shkurenko, Aleksander; Häkkinen, Hannu; Eddaoudi, Mohamed; Bakr, Osman M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 44
• Pages of publication: 14727 - 14732
• a: 46.195 ± 0.001 Å
• b: 48.069 ± 0.001 Å
• c: 25.6424 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 56940 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 37
• Hermann-Mauguin space group symbol: C c c 2
• Hall space group symbol: C 2 -2c
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No