Information card for entry 1546265

Structure parameters

• Common name: 3-Ethylpyridine 4-Nitrobenzoic acid
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: c1c(cccn1)CC.c1cc(ccc1C(=O)O)N(=O)=O
• Title of publication: Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering
• Authors of publication: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• a: 6.631 ± 0.005 Å
• b: 7.032 ± 0.006 Å
• c: 14.216 ± 0.012 Å
• α: 87.967 ± 0.017°
• β: 88.58 ± 0.03°
• γ: 80.207 ± 0.018°
• Cell volume: 652.7 ± 0.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0477
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No