Information card for entry 4302971

Structure parameters

• Formula: C25 H45 Cu F3 N O3 P2 S
• Calculated formula: C25 H45 Cu F3 N O3 P2 S
• SMILES: [Cu]12[P](C(c3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)C)(C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: CuI Complexes with a Noninnocent PNP Ligand: Selective Dearomatization and Electrophilic Addition Reactivity
• Authors of publication: Jarl Ivar van der Vlugt; Evgeny A. Pidko; Dieter Vogt; Martin Lutz; Anthony L. Spek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7513 - 7515
• a: 13.6123 ± 0.0006 Å
• b: 15.5471 ± 0.001 Å
• c: 16.7517 ± 0.0008 Å
• α: 81.577 ± 0.003°
• β: 67.116 ± 0.003°
• γ: 69.008 ± 0.003°
• Cell volume: 3049.3 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1747
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No