Information card for entry 4131258

Structure parameters

• Formula: C166 H143 B Cu7 F20 O4 P7
• Calculated formula: C150 H111 B Cu7 F20 P7
• SMILES: [Cu]12345([Cu]6789([Cu]%10%11%12%13([Cu]%14%151([Cu]1%163([Cu]3%10([Cu]261([P](c1ccccc1)(c1ccccc1)c1ccccc1)([H]47)[H]%163)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([H]9%12)[H]%13%15)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[H]5%14)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[H]8%11)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Cationic Copper Hydride Clusters Arising from Oxidation of (Ph₃P)₆Cu₆H₆.
• Authors of publication: Liu, Shuo; Eberhart, Michael S.; Norton, Jack R.; Yin, Xiaodong; Neary, Michelle C.; Paley, Daniel W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 23
• Pages of publication: 7685 - 7688
• a: 18.193 ± 0.004 Å
• b: 16.401 ± 0.003 Å
• c: 46.871 ± 0.009 Å
• α: 90°
• β: 92.094 ± 0.003°
• γ: 90°
• Cell volume: 13976 ± 5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.1349
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No