Information card for entry 4516494

Structure parameters

• Formula: C11 H12 N4 O5 S
• Calculated formula: C11 H12 N4 O5 S
• SMILES: S(=O)(=O)(c1ccc(N)cc1)N.n1(=O)ccc(cc1)N(=O)=O
• Title of publication: N-Oxide as a Proton Accepting Group in Multicomponent Crystals: X-ray and Theoretical Studies on New p-Nitropyridine-N-oxide Co-Crystals
• Authors of publication: Rybarczyk-Pirek, Agnieszka J.; Łukomska-Rogala, Marlena; Wojtulewski, Sławomir; Palusiak, Marcin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 5802
• a: 8.0161 ± 0.0003 Å
• b: 9.1719 ± 0.0003 Å
• c: 9.6595 ± 0.0003 Å
• α: 74.079 ± 0.003°
• β: 86.251 ± 0.003°
• γ: 70.884 ± 0.003°
• Cell volume: 645.06 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No