Information card for entry 4121607

Structure parameters

• Formula: C72 H162 Au30 S19
• Calculated formula: C72 H162 Au30 S19
• SMILES: [Au]1234[Au]56789[Au]([S]3C(C)(C)C)[S]([Au]3%10%11[Au]%12%13%14%1515[Au]15%1626([Au]26([Au]%17%18%19%20%21[Au]%22%23%24%25([Au]%26%27%28%29%301[Au]1%31%32%33%1252%17%22[Au]23%13%18([Au]357%10%141[Au]178%16%26%31[Au]([S]9C(C)(C)C)[S]([Au]89%10%271[Au]1%12%28([Au]%13%14%16%17%18%23[Au]%22%23%26%27%19%24[Au]([S]%21C(C)(C)C)[S]([Au]%19%21%17%27[Au]%17%24%27%28%26[Au]%26%20%322%22([Au]2%25%29%3381%13%23%17[Au]379%26([Au]1%10%242[Au]23%14([Au]%16%19([S]%18C(C)(C)C)[S]([Au]2[S]([Au]3[S]1C(C)(C)C)C(C)(C)C)C(C)(C)C)([S]%12C(C)(C)C)[S]%21%28)[S]5C(C)(C)C)[S]%27C(C)(C)C)C(C)(C)C)[S]%30C(C)(C)C)C(C)(C)C)[S]%11C(C)(C)C)[S]6C(C)(C)C)[S]%15C(C)(C)C)[S]4C(C)(C)C)C(C)(C)C
• Title of publication: Single Crystal XRD Structure and Theoretical Analysis of the Chiral Au30S(S-t-Bu)18 Cluster.
• Authors of publication: Crasto, David; Malola, Sami; Brosofsky, Grace; Dass, Amala; Häkkinen, Hannu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 5000 - 5005
• a: 14.982 ± 0.005 Å
• b: 19.899 ± 0.007 Å
• c: 28.215 ± 0.01 Å
• α: 81.352 ± 0.007°
• β: 78.546 ± 0.006°
• γ: 69.93 ± 0.007°
• Cell volume: 7713 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.1258
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No