Information card for entry 1540567

Structure parameters

• Chemical name: Au25(PET)18 in the neutral charge state
• Formula: C148 H170 Au25 O2 S36
• Calculated formula: C158 H180 Au25 S18
• SMILES: [Au]123456789%10%11[Au]%12%13%14%15[Au]%16%17%18%191[Au]1%20%214%13[Au]4%13%22%236[Au]6%24%257[Au]7%26%27%283[Au]32([Au]25%14%167[Au]8%17%26([Au]([S]([Au][S]%25CCc5ccccc5)CCc5ccccc5)[S]2CCc2ccccc2)[S]([Au]([Au]%11%18%20%22[S](CCc2ccccc2)[Au][S]([Au]%24[S]([Au]%10%136%273[Au]914([Au]([S]([Au][S]%15CCc1ccccc1)CCc1ccccc1)[S]%23CCc1ccccc1)[S]([Au][S]([Au][S]%28CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)[S]([Au][S]%21CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)[S](CCc1ccccc1)[Au][S]([Au]%12[S]%19CCc1ccccc1)CCc1ccccc1.c1ccc(cc1)C.c1ccc(C)cc1
• Title of publication: Jahn‒Teller effects in Au25(SR)18
• Authors of publication: Tofanelli, Marcus A.; Salorinne, Kirsi; Ni, Thomas W.; Malola, Sami; Newell, Brian; Phillips, Billy; Häkkinen, Hannu; Ackerson, Christopher J.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 1882
• a: 16.174 ± 0.003 Å
• b: 17.746 ± 0.004 Å
• c: 17.83 ± 0.004 Å
• α: 65 ± 0.03°
• β: 64 ± 0.03°
• γ: 81 ± 0.03°
• Cell volume: 4166 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No