Information card for entry 1543777

Structure parameters

• Chemical name: Bis(2-amino-6-methylpyridinium) 3-nitrobenzene-1,2-dicarboxylate
• Formula: C20 H21 N5 O6
• Calculated formula: C20 H21 N5 O6
• SMILES: c1(c(c(ccc1)C(=O)[O-])C(=O)[O-])N(=O)=O.c1(cccc([nH+]1)N)C.c1(cccc([nH+]1)N)C
• Title of publication: Bis(2-amino-6-methylpyridinium) 3-nitrobenzene-1,2-dicarboxylate
• Authors of publication: Sivakumar, P.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 8
• Pages of publication: x161233
• a: 13.5461 ± 0.0015 Å
• b: 7.7453 ± 0.0009 Å
• c: 19.625 ± 0.002 Å
• α: 90°
• β: 101.486 ± 0.004°
• γ: 90°
• Cell volume: 2017.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes