Information card for entry 1546266

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: 6.7302 ± 0.0016 Å
• b: 7.1859 ± 0.0017 Å
• c: 14.298 ± 0.003 Å
• α: 88.158 ± 0.006°
• β: 88.34 ± 0.006°
• γ: 78.636 ± 0.005°
• Cell volume: 677.4 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1077
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No