Information card for entry 2239231

Structure parameters

• Chemical name: 2-Carboxylatopyridinium‒4-nitrophenol (1/1)
• Formula: C12 H10 N2 O5
• Calculated formula: C12 H10 N2 O5
• SMILES: c1(ccc(cc1)N(=O)=O)O.c1(cccc[nH+]1)C(=O)[O-]
• Title of publication: 2-Carboxylatopyridinium‒4-nitrophenol (1/1)
• Authors of publication: Sankar, A.; Ambalatharasu, S.; Peramaiyan, G.; Chakkaravarthi, G.; Kanagadurai, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o450
• a: 6.1743 ± 0.0004 Å
• b: 7.0512 ± 0.0003 Å
• c: 14.2222 ± 0.0008 Å
• α: 101.727 ± 0.003°
• β: 92.191 ± 0.002°
• γ: 104.758 ± 0.004°
• Cell volume: 583.6 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0693
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes