Information card for entry 4505657

Structure parameters

• Chemical name: 2-hexenoic acid : isonicotinamide
• Formula: C12 H16 N2 O3
• Calculated formula: C12 H16 N2 O3
• SMILES: n1ccc(cc1)C(=O)N.OC(=O)/C=C/CCC
• Title of publication: Do Polymorphic Compounds Make Good Cocrystallizing Agents? A Structural Case Study that Demonstrates the Importance of Synthon Flexibility
• Authors of publication: Aakeröy, Christer B.; Beatty, Alicia M.; Helfrich, Brian A.; Nieuwenhuyzen, Mark
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 159
• a: 20.445 ± 0.004 Å
• b: 5.2309 ± 0.0009 Å
• c: 23.008 ± 0.004 Å
• α: 90°
• β: 96.981 ± 0.003°
• γ: 90°
• Cell volume: 2442.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No