Information card for entry 4329446

Structure parameters

• Formula: C43 H86 Cl3 Cu8 F6 N6 P S12
• Calculated formula: C43 H86 Cl3 Cu8 F6 N6 P S12
• SMILES: C1(N(CCC)CCC)=[S]2[Cu]3456[Cu]789%10%11%12%132[H]2%14[Cu]%15%16%17%18%19%20%219[S]9=C(N(CCC)CCC)[S]8[Cu]8%22%13%20[S]1[Cu]1%13%205%112%18%22[S]3=C(N(CCC)CCC)[S]2[Cu]35%116%12%14%19%13[Cu]%10%159([S]7=C(N(CCC)CCC)[S]43)[S]5C(N(CCC)CCC)=[S]%17[Cu]%21%202%11[S]1C(N(CCC)CCC)=[S]%168.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl
• Title of publication: Hydrido Copper Clusters Supported by Dithiocarbamates: Oxidative Hydride Removal and Neutron Diffraction Analysis of [Cu7(H){S2C(aza-15-crown-5)}6]
• Authors of publication: Ping-Kuei Liao; Ching-Shiang Fang; Alison J. Edwards; Samia Kahlal; Jean-Yves Saillard; C. W. Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6577 - 6591
• a: 15.2054 ± 0.0004 Å
• b: 15.2054 ± 0.0004 Å
• c: 37.4914 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7506.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No