Information card for entry 4074014

Structure parameters

• Formula: C45 H52 Cu F6 N10 P
• Calculated formula: C45 H52 Cu F6 N10 P
• SMILES: [Cu]12([n]3n(ccc3c3c(cc(cc3C)C)C)C(n3[n]1c(cc3)c1c(cc(cc1C)C)C)n1[n]2c(cc1)c1c(cc(cc1C)C)C)[N]#CC.N#CC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Catalytic Carbon−Hydrogen Bond Functionalization in an Ionic Liquid Medium
• Authors of publication: Rodríguez, Pilar; Álvarez, Eleuterio; Nicasio, M. Carmen; Pérez, Pedro J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 26
• Pages of publication: 6661
• a: 17.6524 ± 0.0008 Å
• b: 19.7974 ± 0.0007 Å
• c: 14.4264 ± 0.0006 Å
• α: 90°
• β: 112.199 ± 0.001°
• γ: 90°
• Cell volume: 4667.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No