Information card for entry 4130721

Structure parameters

• Formula: C150 H225 Au21 S15
• Calculated formula: C150 H225 Au21 S15
• SMILES: [Au]1234[Au]567([Au]89%10%11%121[Au]1%13%14%15([Au]%16%17[Au]%181([Au]1%19%20([Au]%21%22%23%24%13[Au]%13%25%26%27%289([Au]9%29%30%31268[Au]265([Au]589([Au]9%32%10%292[Au]2%10%29%11%14%13[Au]%11%151%21([Au]%19%22([S]([Au]1%23%26%29%11[Au]%25%3059%10([Au]5%27([Au]%281([S]5C15CC9CC(C1)CC(C5)C9)[S]%24C15CC9CC(C1)CC(C5)C9)[S]%31C15CC9CC(CC(C1)C9)C5)[S]8C15CC8CC(C1)CC(C5)C8)C15CC8CC(C1)CC(C5)C8)[S]%20C15CC8CC(C1)CC(C5)C8)[S]([Au]2[S]%32C12CC5CC(C1)CC(C2)C5)C12CC5CC(C1)CC(C2)C5)[S]6C12CC5CC(C1)CC(C2)C5)[S]7C12CC5CC(C1)CC(C2)C5)[S]4%16C12CC4CC(C1)CC(C2)C4)[S]%18C12CC4CC(C1)CC(C2)C4)[S]%17C12CC4CC(C1)CC(C2)C4)[S]%12C12CC4CC(C1)CC(C2)C4)[S]3C12CC3CC(C1)CC(C2)C3
• Title of publication: Total Structure Determination of Au21(S-Adm)15 and Geometrical/Electronic Structure Evolution of Thiolated Gold Nanoclusters.
• Authors of publication: Chen, Shuang; Xiong, Lin; Wang, Shuxin; Ma, Zhongyun; Jin, Shan; Sheng, Hongting; Pei, Yong; Zhu, Manzhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 34
• Pages of publication: 10754 - 10757
• a: 16.647 ± 0.0019 Å
• b: 20.8853 ± 0.0012 Å
• c: 31.0722 ± 0.0013 Å
• α: 72.542 ± 0.003°
• β: 76.013 ± 0.002°
• γ: 70.335 ± 0.003°
• Cell volume: 9584.6 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No