Information card for entry 2022495

Structure parameters

• Chemical name: 4-Nitrobenzenesulfonamide–4-nitropyridine <i>N</i>-oxide (1/1)
• Formula: C11 H10 N4 O7 S
• Calculated formula: C11 H10 N4 O7 S
• SMILES: O=n1ccc(N(=O)=O)cc1.O=S(=O)(N)c1ccc(N(=O)=O)cc1
• Title of publication: A novel hydrogen-bonding <i>N</i>-oxide–sulfonamide–nitro N—H···O synthon determining the architecture of benzenesulfonamide cocrystals
• Authors of publication: Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Wojtulewski, Sławomir; Palusiak, Marcin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• Pages of publication: 7 - 13
• a: 9.8459 ± 0.0002 Å
• b: 10.953 ± 0.0002 Å
• c: 12.6881 ± 0.0003 Å
• α: 90°
• β: 91.524 ± 0.002°
• γ: 90°
• Cell volume: 1367.83 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes