Information card for entry 2017927

Structure parameters

• Chemical name: 2,6-diacetaminopyridine dimethylformamide monosolvate
• Formula: C12 H18 N4 O3
• Calculated formula: C12 H18 N4 O3
• SMILES: CC(=O)Nc1cccc(n1)NC(=O)C.O=CN(C)C
• Title of publication: Five pseudopolymorphs and a cocrystal of nitrofurantoin
• Authors of publication: Tutughamiarso, Maya; Bolte, Michael; Wagner, Guido; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o18 - o25
• a: 11.3031 ± 0.0007 Å
• b: 13.1539 ± 0.0008 Å
• c: 9.3959 ± 0.0005 Å
• α: 90°
• β: 94.327 ± 0.005°
• γ: 90°
• Cell volume: 1393 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes