Information card for entry 7214361

Structure parameters

• Common name: 1:1 pico:adi
• Formula: C12 H16 N2 O5
• Calculated formula: C12 H16 N2 O5
• SMILES: n1ccccc1C(=O)N.O=C(CCCCC(=O)O)O
• Title of publication: Can picolinamide be a promising cocrystal former?
• Authors of publication: Chan, H. C. Stephen; Woollam, Grahame R.; Wagner, Trixie; Schmidt, Martin U.; Lewis, Richard A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4365
• a: 7.006 ± 0.002 Å
• b: 20.51 ± 0.006 Å
• c: 9.125 ± 0.003 Å
• α: 90°
• β: 106.06 ± 0.02°
• γ: 90°
• Cell volume: 1260 ± 0.7 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: 0.0419
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.498
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No