Information card for entry 7130156

Structure parameters

• Formula: C108 H198 Cu29 O18 P13 S18
• Calculated formula: C108 H198 Cu29 O18 P13 S18
• SMILES: [Cu]12345678[Cu]9%10%11%12%13[Cu]%14%15%163([Cu]3%17%18%19%20[Cu]%21%22[H]%238[Cu]8%24%25%26[Cu]%27%28%29%30%23[Cu]%23%31%32%33%34[Cu]%35%36%37%38[Cu]%391%31([Cu]1%31%402([Cu]2%41%42%23([Cu]%23%43%44%45%46[Cu]%47%48%49%50%51%52[Cu]%53%54%55%27([Cu]%27%56%57([Cu]%58%59%60%61%53([Cu]%53%62%63%64%65([Cu]%66%67%47%58([Cu]%47%58%68%53([Cu]%53%69%70%71%72[Cu]%73%74%75%768[Cu]8%771([Cu]14%73([Cu]4%53([S]([Cu]%143([S]%58[P]([S]%18%63)(OC(C)C)OC(C)C)([H]%16%20)[H]%21%68%714)P(=[S]%15)(OC(C)C)OC(C)C)([H]%70%75)[H]61)([S]=P([S]%318)(OC(C)C)OC(C)C)[H]%76%77)([S]%43=P([S]%74[Cu]%24%23%48([S]%66=P([S]%47%69)(OC(C)C)OC(C)C)([H]%45%51)[H]%26%72)(OC(C)C)OC(C)C)[H]%25%41%46)[H]%64%67)[H]%50%60)[Cu]9%17%28%27([S]%56=P([S]%59%62)(OC(C)C)OC(C)C)([H]%12%19)([H]%13%29%38)[H]%22%61%65)[H]%55%57)[S]%35=P([S]%32%54)(OC(C)C)OC(C)C)([S]%49=P([S]2%44)(OC(C)C)OC(C)C)[H]%30%42%52)[H]%33%40)[H]7%39)([S]=P([S]%10%36)(OC(C)C)OC(C)C)[H]%34%37)[H]5%11.[Cu]12([P](c3ccccc3)(c3ccccc3)CCC[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(CCC[P]2(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Cu28H20: A Peculiar Chiral Nanocluster with an Exposed Cu Atom and 13 Surface Hydrides
• Authors of publication: liu, xianhu; Shen, Hui; Gao, Yang; Deng, Guocheng; Deng, Hongwen; Han, Ying-Zi; Teo, Boon K.; Zheng, Nanfeng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.118 ± 0.0001 Å
• b: 30.2812 ± 0.0002 Å
• c: 29.3934 ± 0.0003 Å
• α: 90°
• β: 95.393 ± 0.001°
• γ: 90°
• Cell volume: 16054.9 ± 0.2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No