Information card for entry 2013212

Structure parameters

• Chemical name: 2-Amino-5-nitro-4,6-dipiperidinopyrimidinium hydrogensulfate monohydrate
• Formula: C14 H26 N6 O7 S
• Calculated formula: C14 H26 N6 O7 S
• SMILES: n1c(N)[nH+]c(N2CCCCC2)c(N(=O)=O)c1N1CCCCC1.S(=O)(=O)([O-])O.O
• Title of publication: 2-Amino-5-nitro-4,6-dipiperidinopyrimidinium hydrogensulfate monohydrate: hydrogen-bonded sheets containing highly distorted cations
• Authors of publication: Quesada, Antonio; Marchal, Antonio; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o102 - o104
• a: 14.0307 ± 0.0003 Å
• b: 6.1277 ± 0.0001 Å
• c: 21.5135 ± 0.0005 Å
• α: 90°
• β: 91.485 ± 0.001°
• γ: 90°
• Cell volume: 1849.02 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes