Information card for entry 2240009

Structure parameters

• Common name: 4-Aminopyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethylbarbiturate hemihydrate
• Chemical name: 4-Aminopyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethylbarbiturate hemihydrate
• Formula: C17 H16 N6 O7.5 cl
• Calculated formula: C17 H16 Cl N6 O7.5
• Title of publication: Crystal structure of 4-aminopyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethylbarbiturate hemihydrate
• Authors of publication: Vaduganathan, Manickkam; Doraisamyraja, Kalaivani
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 256 - 258
• a: 17.7242 ± 0.0005 Å
• b: 14.2576 ± 0.0005 Å
• c: 17.4321 ± 0.0007 Å
• α: 90°
• β: 116.259 ± 0.003°
• γ: 90°
• Cell volume: 3950.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes