Information card for entry 2233338

Structure parameters

• Chemical name: 2,4,5-Tris(pyridin-4-yl)-1<i>H</i>-imidazole monohydrate
• Formula: C18 H15 N5 O
• Calculated formula: C18 H15 N5 O
• SMILES: [nH]1c(nc(c1c1ccncc1)c1ccncc1)c1ccncc1.O
• Title of publication: 2,4,5-Tris(pyridin-4-yl)-1<i>H</i>-imidazole monohydrate
• Authors of publication: Wang, Shen-Tang; Che, Guang-Bo; Liu, Chun-Bo; Wang, Xing; Liu, Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o130
• a: 8.151 ± 0.0016 Å
• b: 9.521 ± 0.0019 Å
• c: 11.506 ± 0.002 Å
• α: 103.8 ± 0.03°
• β: 105.64 ± 0.03°
• γ: 101.03 ± 0.03°
• Cell volume: 803.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes