Information card for entry 7226675

Structure parameters

• Formula: C10 H12 N2 O4
• Calculated formula: C10 H12 N2 O4
• SMILES: c1(ccccn1=O)c1ccccn1=O.O.O
• Title of publication: Pyridine N-oxides as coformers in the development of drug cocrystals
• Authors of publication: Saikia, Basanta; Khatioda, Rajiv; Bora, Pranita; Sarma, Bipul
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 8454
• a: 15.589 ± 0.0013 Å
• b: 5.2685 ± 0.0004 Å
• c: 12.4962 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1026.32 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2077
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No