Information card for entry 7151791

Structure parameters

• Common name: N-hydroxy-O-benzenedisulfonimide monohydrate
• Chemical name: N-hydroxy-O-benzenedisulfonimide monohydrate
• Formula: C6 H7 N O6 S2
• Calculated formula: C6 H7 N O6 S2
• SMILES: c12ccccc1S(=O)(=O)N(O)S2(=O)=O.O
• Title of publication: In search of a new class of stable nitroxide: synthesis and reactivity of a peri-substituted N,N-bissulfonylhydroxylamine.
• Authors of publication: Patel, Bhaven; Carlisle, Julie; Bottle, Steven E.; Hanson, Graeme R.; Kariuki, Benson M.; Male, Louise; McMurtrie, John C.; Spencer, Neil; Grainger, Richard S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2336 - 2344
• a: 7.2877 ± 0.0003 Å
• b: 8.168 ± 0.0003 Å
• c: 8.3571 ± 0.0002 Å
• α: 93.74 ± 0.002°
• β: 107.823 ± 0.002°
• γ: 92.785 ± 0.002°
• Cell volume: 471.35 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No