Information card for entry 1546262

Structure parameters

• Common name: 4(N,N-Dimethylamino)pyridinium 3-Nitrobenzoate
• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: c1(cc(N(=O)=O)ccc1)C(=O)[O-].c1(N(C)C)cc[nH+]cc1
• 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: 28.86 ± 0.02 Å
• b: 6.791 ± 0.005 Å
• c: 14.243 ± 0.01 Å
• α: 90°
• β: 95.4097 ± 0.001°
• γ: 90°
• Cell volume: 2779 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0564
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1414
• 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