Information card for entry 7232859

Structure parameters

• Common name: Ib
• Chemical name: Phenyl pyridine-2-carboxylate (Ib)
• Formula: C12 H9 N O2
• Calculated formula: C12 H9 N O2
• Title of publication: Orientation-dependent conformational polymorphs in two similar pyridine/pyrazine phenolic esters
• Authors of publication: Samie, Ali; Salimi, Alireza
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 3721
• a: 7.994 ± 0.015 Å
• b: 6.095 ± 0.012 Å
• c: 20.94 ± 0.04 Å
• α: 90°
• β: 94.2 ± 0.02°
• γ: 90°
• Cell volume: 1018 ± 3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1675
• Residual factor for significantly intense reflections: 0.1266
• Weighted residual factors for significantly intense reflections: 0.3342
• Weighted residual factors for all reflections included in the refinement: 0.3771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No