Information card for entry 1540568

Structure parameters

• Chemical name: Au25(PET)18 +1
• Formula: C144 H180 Au25 F6 P S18
• Calculated formula: C144 H198 Au25 F12 P2 S18
• SMILES: [Au]123456789%10%11[Au]%12%13%14%15%16[Au]%17[S]([Au]%18[Au]%19%203%12[Au]3%12%21%225[Au]5%23%24%251[Au]1[S]([Au]%26[Au]%27%2825[Au]254%13([Au]46%14([Au]6([Au]8%2724([Au]%11%21%24([Au]([S]%20CCc2ccccc2)[S]([Au][S]%25CCc2ccccc2)CCc2ccccc2)[S]6CCc2ccccc2)[S]%26CCc2ccccc2)[S]([Au][S]5CCc2ccccc2)CCc2ccccc2)[S]%17CCc2ccccc2)[Au]2%10%15([Au]([S]%28CCc4ccccc4)[S]([Au][S]%16CCc4ccccc4)CCc4ccccc4)[Au]49%19%12([Au]([Au]73%234[S]1CCc1ccccc1)([S]([Au][S]%22CCc1ccccc1)CCc1ccccc1)[S]2CCc1ccccc1)[S]%18CCc1ccccc1)CCc1ccccc1)CCc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 16.8533 ± 0.0007 Å
• b: 17.775 ± 0.0008 Å
• c: 18.2364 ± 0.0008 Å
• α: 93.765 ± 0.002°
• β: 114.867 ± 0.002°
• γ: 112.147 ± 0.002°
• Cell volume: 4424.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No