Information card for entry 4516491

Structure parameters

• Formula: C12 H10 N2 O6
• Calculated formula: C12 H10 N2 O6
• SMILES: OC(=O)c1ccccc1O.n1(=O)ccc(N(=O)=O)cc1
• 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: 12.2042 ± 0.0002 Å
• b: 13.5361 ± 0.0003 Å
• c: 14.7 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2428.4 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No