Information card for entry 2311454

Structure parameters

• Common name: Bis(2-amino-4-methoxy-6-methylpyrimidinium) isophthalate
• Chemical name: Bis(2-amino-4-methoxy-6-methylpyrimidinium) benzene-1,3-dicarboxylate
• Formula: C20 H24 N6 O6
• Calculated formula: C20 H24 N6 O6
• SMILES: [nH+]1c(N)nc(OC)cc1C.[nH+]1c(N)nc(OC)cc1C.O=C([O-])c1cccc(c1)C(=O)[O-]
• Title of publication: Supra-molecular patterns and Hirshfeld surface analysis in the crystal structure of bis-(2-amino-4-meth-oxy-6-methyl-pyrimidinium) isophthalate.
• Authors of publication: Jeevaraj, Muthaiah; Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Thanigaimani, Kaliyaperumal; Balasubramani, Kasthuri; Razak, Ibrahim Abdul
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1595 - 1598
• a: 8.1346 ± 0.0003 Å
• b: 8.2092 ± 0.0003 Å
• c: 17.234 ± 0.0006 Å
• α: 92.4728 ± 0.0012°
• β: 91.3245 ± 0.0013°
• γ: 107.041 ± 0.0012°
• Cell volume: 1098.54 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No