Information card for entry 7008620

Structure parameters

• Chemical name: Tris(triphenylphosphine)(acetonitrile)copper(I) tetrafluoroborate
• Formula: C56 H48 B Cu F4 N P3
• Calculated formula: C56 H48 B Cu F4 N P3
• SMILES: [Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC.[B](F)(F)(F)[F-]
• Title of publication: Structural and solid state 31P NMR studies of the four-coordinate copper(I) complexes [Cu(PPh3)3X] and [Cu(PPh3)3(CH3CN)]X.
• Authors of publication: Hanna, John V.; Boyd, Sue E.; Healy, Peter C.; Bowmaker, Graham A.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 15
• Pages of publication: 2547 - 2556
• a: 17.73 ± 0.001 Å
• b: 22.28 ± 0.001 Å
• c: 24.185 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9553.7 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No