Information card for entry 2017541

Structure parameters

• Chemical name: pyrimidin-1-ium hydrogen chloranilate monohydrate
• Formula: C10 H8 Cl2 N2 O5
• Calculated formula: C10 H8 Cl2 N2 O5
• Title of publication: Two solid phases of pyrimidin-1-ium hydrogen chloranilate monohydrate determined at 225 and 120K
• Authors of publication: Gotoh, Kazuma; Asaji, Tetsuo; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o114 - o118
• a: 12.6621 ± 0.0007 Å
• b: 3.75947 ± 0.00018 Å
• c: 26.7435 ± 0.0016 Å
• α: 90°
• β: 114.208 ± 0.002°
• γ: 90°
• Cell volume: 1161.12 ± 0.11 ų
• Cell temperature: 225 ± 1 K
• Ambient diffraction temperature: 225 ± 1 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: 0.0299
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes