Information card for entry 1546261

Structure parameters

• Common name: 4(N,N-Dimethylamino)pyridinium 3-Nitrobenzoate
• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: c1cc(cc[nH+]1)N(C)C.c1ccc(cc1C(=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: 28.685 ± 0.015 Å
• b: 6.783 ± 0.003 Å
• c: 13.975 ± 0.007 Å
• α: 90°
• β: 94.175 ± 0.007°
• γ: 90°
• Cell volume: 2712 ± 2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No