Information card for entry 1518036

Structure parameters

• Formula: C144 H120 Au36 S24
• Calculated formula: C144 H120 Au36 S24
• SMILES: [Au]1[S]([Au][S]([Au]2345[Au]6789[Au]%10%11%12([Au]%13%1426[Au]26%15%16[Au]%17%18%19%20[Au]([S]%14c%14ccccc%14)[S]([Au]%14%17[Au]%17%21%224[Au]432%18[Au]23%18%23[Au]%24%25%26[Au]7%10%13[Au]63%25([Au]3%15%194[Au]4%18([Au]67%212[Au]2%10([Au]%135%17[Au]8%242([Au]2%10%13([Au]([S]([Au][S]9c5ccccc5)c5ccccc5)[S]7c5ccccc5)[Au]([S]2c2ccccc2)[S]([Au][S]%26c2ccccc2)c2ccccc2)[S]([Au]%12[S]([Au]%11[S]%16c2ccccc2)c2ccccc2)c2ccccc2)[S]([Au]2[Au]%2346([Au]([S]2c2ccccc2)[S]3c2ccccc2)[S]([Au][S]([Au][S]%22c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)[S]%14c2ccccc2)[S]([Au][S]([Au][S]%20c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)[S]1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy, electrochemistry, and theoretical analysis.
• Authors of publication: Nimmala, Praneeth Reddy; Knoppe, Stefan; Jupally, Vijay Reddy; Delcamp, Jared H.; Aikens, Christine M.; Dass, Amala
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 49
• Pages of publication: 14157 - 14167
• a: 18.554 ± 0.012 Å
• b: 20.37 ± 0.013 Å
• c: 30.482 ± 0.02 Å
• α: 95.488 ± 0.007°
• β: 94.821 ± 0.008°
• γ: 110.991 ± 0.007°
• Cell volume: 10620 ± 12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.1397
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No