Information card for entry 4322082

Structure parameters

• Common name: cocrystallized 1&2
• Formula: C46 H61 Cu2 F12 N3 P2 S4
• Calculated formula: C46 H61 Cu2 F12 N3 P2 S4
• SMILES: [Cu]1234[S]5CC[N]2(CC[S]1CCC5)CC[c]13[cH]4ccc2ccccc12.[Cu]12([S]3CC[N]2(CC[S]1CCC3)CCc1cccc2ccccc12)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CCCCCC
• Title of publication: Copper(I) Complexes with a NS2-Macrocyclic Ligand Bearing a Pendant Naphthyl Group: Structures of {N-[2-(1-Naphthyl)ethyl]-1-aza-4,8-dithiacyclodecane}copper(I)-Ligand, where Ligand = η2-Naphthalene, Acetonitrile, or Triphenylphosphine
• Authors of publication: Rebecca R. Conry; William S. Striejewske; A. Alex Tipton
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2833 - 2843
• a: 10.8308 ± 0.0009 Å
• b: 12.632 ± 0.0008 Å
• c: 19.9412 ± 0.0013 Å
• α: 80.445 ± 0.005°
• β: 76.405 ± 0.006°
• γ: 78.825 ± 0.005°
• Cell volume: 2580.7 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections: 0.1871
• Weighted residual factors for significantly intense reflections: 0.1476
• Goodness-of-fit parameter for all reflections: 1.013
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No