Information card for entry 2204831

Structure parameters

• Common name: Isonicotinamide–propionic acid (1:2)
• Chemical name: Isonicotinamide–propionic acid (1:2)
• Formula: C12 H18 N2 O5
• Calculated formula: C12 H18 N2 O5
• SMILES: n1ccc(cc1)C(=O)N.C(=O)(O)CC.C(=O)(O)CC
• Title of publication: A 1:2 co-crystal of isonicotinamide and propionic acid
• Authors of publication: Iain D.H. Oswald; W. D. Sam Motherwell; Simon Parsons
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2380 - o2383
• a: 10.038 ± 0.003 Å
• b: 11.559 ± 0.004 Å
• c: 12.74 ± 0.004 Å
• α: 103.203 ± 0.006°
• β: 90.14 ± 0.006°
• γ: 102.247 ± 0.006°
• Cell volume: 1404.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes