Information card for entry 7213028

Structure parameters

• Chemical name: 1-(4-Amino-5,6-dichloro-pyrimidin-2-yl)-4-(pyridin-4-yl)- pyridinium chloride
• Formula: C14 H14 Cl3 N5 O2
• Calculated formula: C14 H14 Cl3 N5 O2
• Title of publication: New vinylogous mesomeric betaines: synthesis and tautomerism of pyridiniopyrimidine appended 5-iminopenta-1,3-dienolates
• Authors of publication: Schmidt, Andreas; Nieger, Martin
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 1325
• a: 7.8039 ± 0.0003 Å
• b: 16.9741 ± 0.0004 Å
• c: 12.6159 ± 0.0006 Å
• α: 90°
• β: 99.222 ± 0.002°
• γ: 90°
• Cell volume: 1649.55 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No