Information card for entry 7227513

Structure parameters

• Chemical name: Picolinic acid : Nicotinamide
• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: C(=O)(c1cccc[nH+]1)[O-].C(=O)(c1cnccc1)N
• Title of publication: Manifestation of cocrystals and eutectics among structurally related molecules: towards understanding the factors that control their formation
• Authors of publication: Ganduri, Ramesh; Cherukuvada, Suryanarayan; Sarkar, Sounak; Guru Row, Tayur N.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1123
• a: 11.9096 ± 0.001 Å
• b: 5.5828 ± 0.0004 Å
• c: 17.2361 ± 0.0015 Å
• α: 90°
• β: 102.291 ± 0.009°
• γ: 90°
• Cell volume: 1119.74 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0886
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No