Information card for entry 7213385

Structure parameters

• Chemical name: 4-nitrobenzenesulfonyl azide
• Formula: C6 H4 N4 O4 S
• Calculated formula: C6 H4 N4 O4 S
• SMILES: S(=O)(=O)(N=N#N)c1ccc(N(=O)=O)cc1
• Title of publication: Crystallographic characterisation of arenesulfonyl azides. Structural and kinetic effects induced by ortho- and para-substituents
• Authors of publication: Besenyei, Gábor; Párkányi, László; Foch, Isabella; Simándi, László I.; Kálmán, Alajos
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1798
• a: 16.318 ± 0.001 Å
• b: 10.782 ± 0.001 Å
• c: 10.295 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1811.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No