Information card for entry 7227514

Structure parameters

• Chemical name: Picolinic acid : Isonicotinamide
• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: C(=O)(c1ccccn1)O.C(=O)(c1ccncc1)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: 6.9822 ± 0.0004 Å
• b: 7.1747 ± 0.0005 Å
• c: 12.7208 ± 0.0009 Å
• α: 76.298 ± 0.006°
• β: 83.08 ± 0.005°
• γ: 69.036 ± 0.006°
• Cell volume: 577.68 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No