Information card for entry 2228739

Structure parameters

• Chemical name: 4-[4,5-Bis(pyridin-2-yl)-1<i>H</i>-imidazol-2-yl]phenol monohydrate
• Formula: C19 H16 N4 O2
• Calculated formula: C19 H16 N4 O2
• SMILES: Oc1ccc(cc1)c1nc(c([nH]1)c1ncccc1)c1ncccc1.O
• Title of publication: 4-[4,5-Bis(pyridin-2-yl)-1<i>H</i>-imidazol-2-yl]phenol monohydrate
• Authors of publication: Xiao, Guo-Yong; Chi, Hai-Jun; Lei, Peng; Yu, Jiang-Long; Hu, Zhi-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o161
• a: 8.5875 ± 0.0017 Å
• b: 9.0151 ± 0.0018 Å
• c: 11.353 ± 0.002 Å
• α: 77.89 ± 0.03°
• β: 69.96 ± 0.03°
• γ: 73.66 ± 0.03°
• Cell volume: 786.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes