Information card for entry 2206733

Structure parameters

• Chemical name: 1,2,3-trihydroxybenzene:pyrimidine
• Formula: C10 H10 N2 O3
• Calculated formula: C10 H10 N2 O3
• SMILES: Oc1c(O)c(O)ccc1.n1cccnc1
• Title of publication: 1,2,3-Trihydroxybenzene‒pyrimidine (1/1)
• Authors of publication: Liliana Dobrzańska
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2981 - o2983
• a: 6.5952 ± 0.0009 Å
• b: 13.7481 ± 0.0019 Å
• c: 10.5778 ± 0.0015 Å
• α: 90°
• β: 94.051 ± 0.003°
• γ: 90°
• Cell volume: 956.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes