Information card for entry 2203561

Structure parameters

• Common name: 2-amino-4,6-dimethylpyrimidinium bromide 2-amino-4,6-dimethylpyrimidine monohydrate
• Chemical name: 2-amino-4,6-dimethylpyrimidinium bromide 2-amino-4,6-dimethylpyrimidine monohydrate
• Formula: C12 H21 Br N6 O
• Calculated formula: C12 H21 Br N6 O
• SMILES: [nH+]1c(N)nc(cc1C)C.n1c(N)nc(cc1C)C.O.[Br-]
• Title of publication: Co-existence of water-mediated and normal base pairs in a supramolecular ribbon in 2-amino-4,6-dimethylpyrimidinium bromide 2-amino-4,6-dimethylpyrimidine monohydrate
• Authors of publication: Panneerselvam, Pathus; Muthiah, Packianathan Thomas; Francis, Savarimuthu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o747 - o749
• a: 7.002 ± 0.004 Å
• b: 9.438 ± 0.008 Å
• c: 12.658 ± 0.006 Å
• α: 79.56 ± 0.05°
• β: 83.85 ± 0.04°
• γ: 82.98 ± 0.06°
• Cell volume: 813.4 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes