Information card for entry 2017005

Structure parameters

• Common name: 2-aminopyrimidinium hydrogen 4,5-dichlorophthalate
• Chemical name: 2-aminopyrimidininium 2-carboxy-4,5-dichlorobenzoate
• Formula: C12 H9 Cl2 N3 O4
• Calculated formula: C12 H9 Cl2 N3 O4
• SMILES: Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].[nH+]1c(nccc1)N
• Title of publication: Zero-, one- and two-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with the monocyclic heteroaromatic Lewis bases 2-aminopyrimidine, nicotinamide and isonicotinamide
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o103 - o107
• a: 6.9738 ± 0.0004 Å
• b: 9.4413 ± 0.0004 Å
• c: 10.89 ± 0.0007 Å
• α: 97.42 ± 0.004°
• β: 100.527 ± 0.005°
• γ: 109.473 ± 0.005°
• Cell volume: 650.51 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes