Information card for entry 2020765

Structure parameters

• Chemical name: 2,6-Diamino-4-chloropyrimidinium 2-carboxy-3-nitrobenzoate
• Formula: C12 H10 Cl N5 O6
• Calculated formula: C12 H10 Cl N5 O6
• SMILES: Clc1nc([nH+]c(N)c1)N.[O-]C(=O)c1c(c(N(=O)=O)ccc1)C(=O)O
• Title of publication: Supramolecular interactions in carboxylate and sulfonate salts of 2,6-diamino-4-chloropyrimidinium
• Authors of publication: Mohana, Marimuthu; Thomas Muthiah, Packianathan; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 536 - 540
• a: 7.1403 ± 0.0004 Å
• b: 8.6745 ± 0.0006 Å
• c: 11.573 ± 0.0007 Å
• α: 93.721 ± 0.005°
• β: 93.714 ± 0.004°
• γ: 104.23 ± 0.005°
• Cell volume: 690.94 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes