Information card for entry 4514411

Structure parameters

• Formula: C193 H143 Cl38 Cu25 P3 S18
• Calculated formula: C193 H153 Cl38 Cu25 P3 S18
• SMILES: [Cu]123456789%10%11%12[Cu]%13%14%15%16%17%18%19%20%21[Cu]%22%23%24%25%26%27%28%291[Cu]1%30%31%32%33%34%35%362[Cu]2%37%38%39%40%41%42%433[Cu]3%44%45%46%474%13%22([Cu]4%13%22%48%49%5072([Cu]27%51%52%53%549%15([Cu]9%15%55%56%57%586%14([Cu]6%14%59%605%231([Cu]15%23%61%62%63%648%30[Cu]8%30%65%66%67%10%374([Cu]4%10%11291([Cu]1297[Cu]7%13%30([S]%65([Cu]%11%388[S]%40([Cu]8%13%32%39[Cu]%30%253([S]%26([Cu]3%16%24([Cu]%16%15%14([S]%59([Cu]65([S]%61([Cu]%31%23([S]%338c5ccc(Cl)cc5Cl)[S]%11c5c(Cl)cc(Cl)cc5)c5ccc(Cl)cc5Cl)[S]([Cu]%554([S]%101c1ccc(Cl)cc1Cl)[S]%56%16c1ccc(Cl)cc1Cl)c1c(Cl)cc(Cl)cc1)c1ccc(Cl)cc1Cl)[S]3c1ccc(Cl)cc1Cl)[S]%18([Cu]1%17%44([Cu]%22%51([S]%522c2ccc(Cl)cc2Cl)([S]%487c2c(Cl)cc(Cl)cc2)[S]1c1ccc(Cl)cc1Cl)[S]%45%30c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl)[S]%13c1ccc(Cl)cc1Cl)c1c(Cl)cc(Cl)cc1)c1ccc(Cl)cc1Cl)[S]9c1ccc(Cl)cc1Cl)([H]%62%66)([H]%57%60%63)[H]%50%53%67)[H]%12%36%43%64)([H]%27%34)[H]%21%28%58)[H]%20%54)[H]%19%47%49)[H]%41%46)[H]%29%35%42.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(C[CH]C)CC.ClCCl.C(CC)CCC
• Title of publication: Atomically Precise, Thiolated Copper-Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions.
• Authors of publication: Sun, Cunfa; Mammen, Nisha; Kaappa, Sami; Yuan, Peng; Deng, Guocheng; Zhao, Chaowei; Yan, Juanzhu; Malola, Sami; Honkala, Karoliina; Häkkinen, Hannu; Teo, Boon K.; Zheng, Nanfeng
• Journal of publication: ACS nano
• Year of publication: 2019
• a: 19.487 ± 0.0004 Å
• b: 19.7839 ± 0.0005 Å
• c: 32.2015 ± 0.0005 Å
• α: 101.469 ± 0.0016°
• β: 90.9331 ± 0.0015°
• γ: 110.275 ± 0.002°
• Cell volume: 11363.7 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0774
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No