Information card for entry 1554071

Structure parameters

• Formula: C72 H162 Au30 S18
• Calculated formula: C72 H162 Au30 S18
• SMILES: C(C)(C)(C)[S]1[Au]2[S](C(C)(C)C)[Au]3[S]([Au]45[Au]6789%10[Au]%11([S](C(C)(C)C)[Au]1)[Au]1%12%13%14%156[Au]6%162[S]([Au]%12[S](C(C)(C)C)[Au]2%12%15[Au]%15%17%13[S]([Au]31%16[Au]6[S]([Au][S](C(C)(C)C)[Au]139[Au]6%11%14[S](C(C)(C)C)[Au][S](C(C)(C)C)[Au]9%11[Au]%13%143[Au]3%102%156[Au]26%10%151%13[Au]147[S](C(C)(C)C)[Au]6[S](C(C)(C)C)[Au]4%11%15([Au]9%10[S](C(C)(C)C)[Au]5821)[Au]([S]([Au]4[S](C(C)(C)C)[Au][S](C(C)(C)C)[Au]%12%173)C(C)(C)C)[S]%14C(C)(C)C)C(C)(C)C)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: 25.7579 ± 0.001 Å
• b: 15.1253 ± 0.0006 Å
• c: 34.8905 ± 0.0016 Å
• α: 90°
• β: 90.269 ± 0.003°
• γ: 90°
• Cell volume: 13593 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.146
• Residual factor for significantly intense reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.2403
• Weighted residual factors for all reflections included in the refinement: 0.2656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.7293 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No