Information card for entry 4130578

Structure parameters

• Common name: Au72(SPhBu-t)44
• Formula: C440 H572 Au92 S44
• Calculated formula: C440 H572 Au92 S44
• SMILES: [Au]1234[Au]567[Au]89%10[Au]%11%12%13%14[Au]%151[Au]1%16%172[Au]2%18%19[Au]%20%21%221[Au]1%23%24[Au]%25%26%277[Au]7%28%29%30[Au]%31%32%33%34[Au]%35%363%15[Au]3%15%37%38[Au]%39%40%41[Au]%42%43%44%45[Au]%46%47%48([Au]%49%50%51%42[Au]%42%52%53%19[Au]%19%54%55%18[Au]%18%56%57%42[Au]27%31([Au]27%30%34[Au]%30%31%34%42[Au]%5848%12[Au]4%31([Au]8%32%35[Au]%12%33%36%18[Au]%18%31%32%54[Au]%33%35%41%19[Au]%19%40%44%52[Au]%36%40%41%43[Au]%43%44%39([Au]%39%52%54%16[Au]%16%59%60%17[Au]%17%61%626[Au]65%11[Au]5%11%63%64[Au]%65%66%67%68[Au]%69%70%71%72[Au]%73%74%759[Au]9%76%10%69[Au]%10%691%25[Au]1%25%74([Au]%74%77%78%73[Au]%73%79%11%70[Au]%11%7065[Au]56%80([Au]%81%82%83%13[Au]%13%43%395[Au]5%396%82[Au]6%43%15([Au]%143%81([Au]3%11%83([Au]%11%63%65([Au]%34%584%66[S]([Au][S]([Au]4%64%67%11[Au]%73([S]%72c%11ccc(cc%11)C(C)(C)C)[S]([Au]4[S]3c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)[S]8c3ccc(cc3)C(C)(C)C)[Au]5([S]%43c3ccc(cc3)C(C)(C)C)[S]%70c3ccc(cc3)C(C)(C)C)[S]%32c3ccc(cc3)C(C)(C)C)[Au]3%37([Au]%38%186[S]([Au][S]([Au]4%55%31%33[Au]([S]%19c5ccc(cc5)C(C)(C)C)[S]([Au]%564[S]%12c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)[Au]([S]([Au]4%44%54%13[Au]5%62%80([Au]%171%74([Au]1%59%615[Au]4([Au]%46%36%52%16[S]([Au]%40([Au]4%45%48%50[Au]([S]4c4ccc(cc4)C(C)(C)C)[S]([Au]4%22%47%49[Au]5%20%23([Au]%27%29([Au]%26%28%309[S]%68c6ccc(cc6)C(C)(C)C)([Au]6%2145[Au]([S]6c4ccc(cc4)C(C)(C)C)[S]7c4ccc(cc4)C(C)(C)C)[S]([Au][S]%42c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)[S]([Au]%10[S]%76c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)[S]([Au][S]%53c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)([S]%41c4ccc(cc4)C(C)(C)C)[S]1c1ccc(cc1)C(C)(C)C)[S]([Au][S]([Au]1%75%25%77[Au]%71([S]([Au]1[S]%69c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]%79c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]([Au][S]%39c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]3c1ccc(cc1)C(C)(C)C)[S]%78c1ccc(cc1)C(C)(C)C)[S]%60c1ccc(cc1)C(C)(C)C)[S]%35c1ccc(cc1)C(C)(C)C)[S]([Au]2[S]%57c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)[S]%51c1ccc(cc1)C(C)(C)C)[S]%24c1ccc(cc1)C(C)(C)C
• Title of publication: Atomic Structure of Self-Assembled Monolayer of Thiolates on a Tetragonal Au92 Nanocrystal.
• Authors of publication: Zeng, Chenjie; Liu, Chong; Chen, Yuxiang; Rosi, Nathaniel L.; Jin, Rongchao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 28
• Pages of publication: 8710 - 8713
• a: 45.3 ± 0.0011 Å
• b: 28.6539 ± 0.0007 Å
• c: 88.045 ± 0.002 Å
• α: 90°
• β: 90.94 ± 0.002°
• γ: 90°
• Cell volume: 114269 ± 5 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1682
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.3139
• Weighted residual factors for all reflections included in the refinement: 0.3737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No