Information card for entry 4516492

Structure parameters

• Formula: C12 H10 N2 O8
• Calculated formula: C12 H10 N2 O8
• SMILES: Oc1cc(C(=O)O)cc(O)c1O.O=n1ccc(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: 12.0878 ± 0.0003 Å
• b: 6.8242 ± 0.0001 Å
• c: 15.8918 ± 0.0003 Å
• α: 90°
• β: 108.299 ± 0.003°
• γ: 90°
• Cell volume: 1244.62 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No