Information card for entry 4124877

Structure parameters

• Common name: Au28(SC6H11)20
• Formula: C120 H220 Au28 S20
• Calculated formula: C120 H220 Au28 S20
• SMILES: C1(CCCCC1)[S]1[Au][S](C2CCCCC2)[Au][S]([Au]23[Au]4567[Au]8([S]([Au]1)C1CCCCC1)[Au]14[S](C4CCCCC4)[Au][S]([Au]49[Au]%10%11%12%13[Au]%14%15[S](C%16CCCCC%16)[Au][S](C%16CCCCC%16)[Au][S](C%16CCCCC%16)[Au][S]([Au]4%10[Au]9%13[S](C4CCCCC4)[Au][S]([Au][S](C4CCCCC4)[Au][S]([Au]%11%14[Au]%12%15[S](C4CCCCC4)[Au][S]([Au]26[Au]37[S](C2CCCCC2)[Au][S](C2CCCCC2)[Au][S](C2CCCCC2)[Au][S](C2CCCCC2)[Au]581)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1
• Title of publication: Isomerism in Au28(SR)20 Nanocluster and Stable Structures.
• Authors of publication: Chen, Yuxiang; Liu, Chong; Tang, Qing; Zeng, Chenjie; Higaki, Tatsuya; Das, Anindita; Jiang, De-En; Rosi, Nathaniel L.; Jin, Rongchao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 5
• Pages of publication: 1482 - 1485
• a: 17.156 ± 0.0006 Å
• b: 26.5424 ± 0.0009 Å
• c: 21.8954 ± 0.0007 Å
• α: 90°
• β: 96.76 ± 0.003°
• γ: 90°
• Cell volume: 9901 ± 0.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1986
• Residual factor for significantly intense reflections: 0.1081
• Weighted residual factors for significantly intense reflections: 0.2596
• Weighted residual factors for all reflections included in the refinement: 0.3335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No