Information card for entry 1563506

Structure parameters

• Formula: C19 H15 N3 O8
• Calculated formula: C19 H15 N3 O8
• SMILES: C(=O)(c1cc(ccc1)N(=O)=O)O.C(=O)(c1cc(ccc1)N(=O)=O)[O-].c1cccc[nH+]1
• Title of publication: Pyridinium 3-nitrobenzoate‒3-nitrobenzoic acid (1/1)
• Authors of publication: Howarth, Alexis; Barbosa, Tony J.; Zeller, Matthias; Hillesheim, Patrick C.
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• Pages of publication: x210581
• a: 6.2434 ± 0.0003 Å
• b: 21.3584 ± 0.001 Å
• c: 6.8938 ± 0.0003 Å
• α: 90°
• β: 93.118 ± 0.002°
• γ: 90°
• Cell volume: 917.92 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes