Information card for entry 4122850

Structure parameters

• Formula: C176 H328 Ag62 B2 S44
• Calculated formula: C176 H328 Ag62 B2 S44
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[S]12([Ag][S]34[Ag]5[S]67[Ag]89%10[S]%11%12[Ag]%13[S]%14%15[Ag]6[S]6%16[Ag][S]%17(C(C)(C)C)[Ag]%18[S](C(C)(C)C)([Ag]1)[Ag][S]1(C(C)(C)C)[Ag][S]%19(C(C)(C)C)[Ag][S]%20([Ag][S]%21%13[Ag]%13%22%23%10[S]%10([Ag]3%11)[Ag]3[S]%11%24[Ag]%25%26%13[Ag]%13%14%23[Ag]%1496%25[Ag]48%22[S]43[Ag]3[S]6%26[Ag]%16[S]%13([Ag]%21%11)[Ag][S]8(C(C)(C)C)[Ag][S]9(C(C)(C)C)[Ag][S]%11(C(C)(C)C)[Ag][S]%13(C(C)(C)C)[Ag][S]([Ag]%16[S]%21([Ag][S]%22(C(C)(C)C)[Ag][S]%23(C(C)(C)C)[Ag]2[S](C(C)(C)C)([Ag]7)[Ag]%19[S](C(C)(C)C)([Ag]%23)[Ag][S]2([Ag]([S](C(C)(C)C)([Ag]%12)[Ag][S](C(C)(C)C)([Ag]%22[S]%16(C(C)(C)C)[Ag]4)[Ag]%11)[S](C(C)(C)C)([Ag]%10)[Ag]9[S](C(C)(C)C)([Ag][S]4(C(C)(C)C)[Ag]%20[S](C(C)(C)C)([Ag]%15)[Ag]7[S](C(C)(C)C)([Ag][S]9(C(C)(C)C)[Ag]8[S](C(C)(C)C)([Ag]%24)[Ag]%13[S](C(C)(C)C)([Ag]9)[Ag][S]([Ag][S]%18(C(C)(C)C)[Ag]%21)(C(C)(C)C)[Ag]%17[S](C(C)(C)C)([Ag]6)[Ag][S]7([Ag]1)C(C)(C)C)[Ag]4)[Ag]2)C(C)(C)C)C(C)(C)C)([Ag][S]5%143)C(C)(C)C)C(C)(C)C)C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal Structure and Optical Properties of the [Ag62S12(SBu(t))32](2+) Nanocluster with a Complete Face-Centered Cubic Kernel.
• Authors of publication: Jin, Shan; Wang, Shuxin; Song, Yongbo; Zhou, Meng; Zhong, Juan; Zhang, Jun; Xia, Andong; Pei, Yong; Chen, Man; Li, Peng; Zhu, Manzhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15559 - 15565
• a: 21.4604 ± 0.0015 Å
• b: 21.6292 ± 0.0015 Å
• c: 22.0437 ± 0.0017 Å
• α: 88.052 ± 0.002°
• β: 64.744 ± 0.002°
• γ: 60.903 ± 0.003°
• Cell volume: 7888.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0655
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No