Information card for entry 2207091

Structure parameters

• Chemical name: 1,2,3-trihydroxybenzene:1,3,5-triazine (1/1)
• Formula: C9 H9 N3 O3
• Calculated formula: C9 H9 N3 O3
• SMILES: Oc1c(O)c(O)ccc1.n1cncnc1
• Title of publication: 1,2,3-Trihydroxybenzene‒1,3,5-triazine (1/1)
• Authors of publication: Liliana Dobrzańska
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3416 - o3418
• a: 8.7299 ± 0.0008 Å
• b: 10.8999 ± 0.001 Å
• c: 9.7586 ± 0.0008 Å
• α: 90°
• β: 98.363 ± 0.002°
• γ: 90°
• Cell volume: 918.71 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1196
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes