Information card for entry 4112420

Structure parameters

• Chemical name: Trimethylphenylammonium hyperoxide
• Formula: C9 H14 N O2
• Calculated formula: C9 H14 N O2
• SMILES: O=[O-].[N+](C)(C)(C)c1ccccc1
• Title of publication: Tetraorganylammonium Superoxide Compounds: Close to Unperturbed Superoxide Ions in the Solid State
• Authors of publication: Pascal D. C. Dietzel; Reinhard K. Kremer; Martin Jansen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4689 - 4696
• a: 7.0496 ± 0.0011 Å
• b: 9.9887 ± 0.0014 Å
• c: 12.55 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 883.7 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No