Information card for entry 1554072

Structure parameters

• Formula: C72 H162 Au30 S18
• Calculated formula: C71.972 H161.937 Au30 S18
• SMILES: [S]1([Au]234[Au]5[Au]678[S](C(C)(C)C)[Au]9[S](C(C)(C)C)[Au]%10%11%12[Au]%13%14%15279[Au]56[S](C(C)(C)C)[Au]2%10%14[Au]5679%11[Au]%10%11%143%13[Au]3([S]([Au][S](C(C)(C)C)[Au]8[S](C(C)(C)C)[Au]1)C(C)(C)C)[Au]18%10[Au]%10%113[S]([Au]3%11%13[Au]%16%17%1861%10[Au]1%14([Au]4%155[S]([Au][S](C(C)(C)C)[Au]4%13[Au]7%161[S]([Au]([Au]%11%174[S]([Au]%18[S]8C(C)(C)C)C(C)(C)C)[S]([Au][S](C(C)(C)C)[Au][S](C(C)(C)C)[Au]%12293)C(C)(C)C)C(C)(C)C)C(C)(C)C)[S]([Au])C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
• Authors of publication: Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 11
• Pages of publication: 6256
• a: 15.5483 ± 0.0006 Å
• b: 19.9503 ± 0.0007 Å
• c: 25.7248 ± 0.001 Å
• α: 110.284 ± 0.002°
• β: 92.037 ± 0.002°
• γ: 108.139 ± 0.002°
• Cell volume: 7020.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0871
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No