Information card for entry 4322083

Structure parameters

• Common name: complex 3
• Chemical name: [(N-(2-(1-naphthyl)ethyl)-1-aza-4,8- dithiacyclodecane)copper(I)(triphenylphosphine)]hexafluorophosphate
• Formula: C37 H40 Cu F6 N P2 S2
• Calculated formula: C37 H40 Cu F6 N P2 S2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[S]3CC[N]2(CC[S]1CCC3)CCc1cccc2ccccc12.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.462 ± 0.002 Å
• b: 15.972 ± 0.002 Å
• c: 19.835 ± 0.009 Å
• α: 90°
• β: 94.5 ± 0.03°
• γ: 90°
• Cell volume: 3620 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2426
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections: 0.1889
• Weighted residual factors for significantly intense reflections: 0.133
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No