Information card for entry 7216493

Structure parameters

• Common name: none
• Chemical name: benzoic acid + 2-acetaminopyridine
• Formula: C14 H14 N2 O3
• Calculated formula: C14 H14 N2 O3
• SMILES: OC(=O)c1ccccc1.n1c(NC(=O)C)cccc1
• Title of publication: Structures of benzoic acids with substituted pyridines and quinolines: salt versus co-crystal formation
• Authors of publication: Ramon, Gaëlle; Davies, Kate; Nassimbeni, Luigi R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5802
• a: 12.776 ± 0.003 Å
• b: 5.1844 ± 0.001 Å
• c: 19.547 ± 0.004 Å
• α: 90°
• β: 103.08 ± 0.03°
• γ: 90°
• Cell volume: 1261.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No