Information card for entry 2008081

Structure parameters

• Chemical name: 2-Aminopyrimidine-Terephthalic acid (1:1) complex
• Formula: C12 H11 N3 O4
• Calculated formula: C12 H11 N3 O4
• SMILES: OC(=O)c1ccc(cc1)C(=O)O.Nc1ncccn1
• Title of publication: 2-Aminopyrimidine–terephthalic acid (1:1) complex
• Authors of publication: Shyamaprosad Goswami; Ajit Kumar Mahapatra; Kumaresh Ghosh; Gur Dayal Nigam; Kandasamy Chinnakali; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 87 - 89
• a: 13.0323 ± 0.0003 Å
• b: 23.9443 ± 0.0001 Å
• c: 3.7927 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1183.51 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.0939
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes