Information card for entry 1553985

Structure parameters

• Formula: C102 H92 Au8 Cl6 P8 S2
• Calculated formula: C102 H92 Au8 Cl6 P8 S2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)[Au]2345[S]6[Au]78[P](C[P](c9ccccc9)(c9ccccc9)[Au]9%1027[S]2[Au]5([P](C1)(c1ccccc1)c1ccccc1)[Au]12[P](c2ccccc2)(c2ccccc2)C[P]([Au]391[Au]14%10[P](C[P]([Au]681)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[Cl-].C(Cl)Cl.[Cl-]
• Title of publication: Diphosphine-protected ultrasmall gold nanoclusters: opened icosahedral Au₁₃ and heart-shaped Au₈ clusters.
• Authors of publication: Zhang, Shan-Shan; Feng, Lei; Senanayake, Ravithree D.; Aikens, Christine M.; Wang, Xing-Po; Zhao, Quan-Qin; Tung, Chen-Ho; Sun, Di
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1251 - 1258
• a: 30.1665 ± 0.0011 Å
• b: 27.3016 ± 0.001 Å
• c: 29.212 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24058.8 ± 1.4 ų
• Cell temperature: 243.01 ± 0.1 K
• Ambient diffraction temperature: 243.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No