Information card for entry 2232519

Structure parameters

• Chemical name: Benzene-1,4-diol‒5-(1<i>H</i>-imidazol-1-yl)pyrimidine (1/1)
• Formula: C13 H12 N4 O2
• Calculated formula: C13 H12 N4 O2
• SMILES: c1ncc(cn1)n1cncc1.Oc1ccc(cc1)O
• Title of publication: Benzene-1,4-diol‒5-(1<i>H</i>-imidazol-1-yl)pyrimidine (1/1)
• Authors of publication: Jiang, Yan-Ke; Hou, Gui-Ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3073
• a: 6.8219 ± 0.0018 Å
• b: 9.55 ± 0.003 Å
• c: 10.449 ± 0.003 Å
• α: 108.177 ± 0.003°
• β: 102.381 ± 0.004°
• γ: 98.602 ± 0.004°
• Cell volume: 614.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes