Information card for entry 1549465

Structure parameters

• Formula: C105 H87 Au13 Cu4 N3 P3 Se9
• Calculated formula: C105 H87 Au13 Cu4 N3 P3 Se9
• SMILES: [Au]123456789%10%11[Au]%12%13%14%15[Au]%16%17%181[Au]1%19%20%213[Au]3%222([Au]2%23%246[Au]6%254%12[Au]4%125%13[Au]5%13%267[Au]7%278([Au]8%10%1932[Se]([Cu]2%218([Au]%1157([Au]39%161[Se]([Cu]%12%133([Se]4c1ccccc1)[n]1c([P]%26(c3ccccc3)c3ccccc3)cccc1)c1ccccc1)[Se]2c1ccccc1)[Se]%20c1ccccc1)c1ccccc1)[Se]([Cu]%23%25%27([Se]6c1ccccc1)[n]1c([P]%24(c2ccccc2)c2ccccc2)cccc1)c1ccccc1)[Se]([Cu]%15%17%22([Se]%14c1ccccc1)[n]1c([P]%18(c2ccccc2)c2ccccc2)cccc1)c1ccccc1
• Title of publication: Single Ligand Exchange on an Au-Cu Bimetal Nanocluster and Mechanism
• Authors of publication: Song, Yongbo; Lv, Ying; Zhou, Meng; Luo, Tian-Yi; Zhao, Shuo; Rosi, Nathaniel L.; Yu, Haizhu; Zhu, Manzhou; Jin, Rongchao
• Journal of publication: Nanoscale
• Year of publication: 2018
• a: 24.2592 ± 0.0006 Å
• b: 24.2592 ± 0.0006 Å
• c: 74.473 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 37956.2 ± 1.7 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No