Information card for entry 7213346

Structure parameters

• Chemical name: Nitrozonium hexafluorophosphate/p-nitrosoanisol/toluene molecular complex 1:1:1
• Formula: C14 H15 F6 N2 O3 P
• Calculated formula: C14 H15 F6 N2 O3 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].c1(ccccc1)C.N#[O+].c1(ccc(cc1)N=O)OC
• Title of publication: Electrophilic aromatic nitrosation. Isolation and X-ray crystallography of the metastable NO+ complex with nitrosoarene
• Authors of publication: Lindeman, Sergey V.; Bosch, Eric; Kochi, Jay K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1919
• a: 7.5078 ± 0.0006 Å
• b: 10.7748 ± 0.0009 Å
• c: 11.3584 ± 0.0009 Å
• α: 89.381 ± 0.002°
• β: 72.055 ± 0.002°
• γ: 79.252 ± 0.002°
• Cell volume: 857.73 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections: 0.1728
• Weighted residual factors for significantly intense reflections: 0.139
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No