Information card for entry 1514181

Structure parameters

• Common name: Au36
• Formula: C120 H216 Au36 S24
• Calculated formula: C120 Au36 S24
• SMILES: [Au]123456789%10%11[Au]%12%13%14%15%16%17%18%19%20%21[Au]%22%23%24%25%26%27%28%29%301[Au]1%31%32%33%34%35[Au]%36%37%38%39%40%41%422%12%22[Au]2%12%22%4361[Au]16%447%27%32[Au]7%27%32%455%25[Au]5%25%46%47%48%15%24[Au]%15%24%49%50%13%23[Au]%13%23%51%52%18[Au]%18%19%25([Au]%19%254%1675[Au]457%163%14[Au]3%14%53%17%36([Au]%17%36%20%37%15%13[Au]%28%34%40%24([Au]%13%42%17([Au]%15%41%14([Au]%148%38243[Au]295([Au]3%11%226([Au]%10%27%19([S]%45C4CCCC4)[S]2C2CCCC2)[Au]2([S]3C3CCCC3)[S](C2CCCC2)[Au]([S]%35C6CCCC6)[S]2)[S]%14C2CCCC2)([Au]%33%39%12([S]%43C2CCCC2)[S]%13C2CCCC2)[Au]([S]%15C2CCCC2)[S]([Au][S]%16C2CCCC2)C2CCCC2)[S]%36C2CCCC2)([Au]2%29%49([Au]3%30%32%47([Au]%26%311([S]2C1CCCC1)[S]%44C1CCCC1)[Au]([S]([Au]%46[S]%25C1CCCC1)C1CCCC1)[S]3C1CCCC1)[S]%50C1CCCC1)[S]([Au]1[Au]%51([S]%52C2CCCC2)[S]1C1CCCC1)C1CCCC1)[Au]%21%237([S]%53C1CCCC1)[S]%18C1CCCC1)[S]%48C1CCCC1
• Title of publication: Cyclopentanethiolato-Protected Au36(SC5H9)24 Nanocluster: Crystal Structure and Implications for the Steric and Electronic Effects of Ligand.
• Authors of publication: Das, Anindita; Liu, Chong; Zeng, Chenjie; Li, Gao; Li, Tao; Rosi, Nathaniel L.; Jin, Rongchao
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 37
• Pages of publication: 8264 - 8269
• a: 18.5437 ± 0.0007 Å
• b: 29.3874 ± 0.0014 Å
• c: 32.6577 ± 0.0015 Å
• α: 90°
• β: 96.612 ± 0.003°
• γ: 90°
• Cell volume: 17678.5 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No