Information card for entry 1557165

Structure parameters

• Formula: C100 H102 Au4 P2 Ru2 S8
• Calculated formula: C100 H102 Au4 P2 Ru2 S8
• SMILES: [Au]([S](CCc1ccccc1)[Ru]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]([Au]1)CCc2ccccc2)([S]([Au]2)CCc3ccccc3)[S]([Au]3)CCc4ccccc4)[S](CCc4ccccc4)[Ru]([P](c4ccccc4)(c4ccccc4)c4ccccc4)([S]1CCc1ccccc1)([S]3CCc1ccccc1)[S]2CCc1ccccc1
• Title of publication: Excitonic Au4Ru2(PPh3)2(SC2H4Ph)8 cluster for light-driven dinitrogen fixation
• Authors of publication: Sun, Yongnan; Pei, Wei; Xie, Mingcai; Xu, Shun; Zhou, Si; Zhao, Jijun; Xiao, Kang; Zhu, Yan
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2440 - 2447
• a: 13.9904 ± 0.0007 Å
• b: 14.295 ± 0.0008 Å
• c: 48.384 ± 0.002 Å
• α: 90°
• β: 94.664 ± 0.002°
• γ: 90°
• Cell volume: 9644.4 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No