Information card for entry 4077116

Structure parameters

• Formula: C17 H10 F4 N O P
• Calculated formula: C17 H10 F4 N O P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1c(F)c(F)nc(F)c1F
• Title of publication: Intramolecular Dehydrofluorinative Coupling of η5-Pentamethylcyclopentadienyl and Pentafluorophenylphosphine Ligands in Rhodium Complexes
• Authors of publication: Bellabarba, Ronan M.; Nieuwenhuyzen, Mark; Saunders, Graham C.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 26
• Pages of publication: 5726
• a: 18.1475 ± 0.0015 Å
• b: 9.5981 ± 0.0008 Å
• c: 19.1255 ± 0.0015 Å
• α: 90°
• β: 114.107 ± 0.002°
• γ: 90°
• Cell volume: 3040.8 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1314
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No