Information card for entry 2017022

Structure parameters

• Chemical name: 2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole dihydrate
• Formula: C11 H14 N4 O2
• Calculated formula: C11 H14 N4 O2
• SMILES: O.n1cn(cc1)Cc1[nH]c2c(cccc2)n1.O
• Title of publication: A novel three-dimensional framework constructed by 2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole and infinite chains of hydrogen-bonded water molecules
• Authors of publication: Qi, De-Qiang; Hou, Gui-Ge; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o85 - o87
• a: 14.03 ± 0.002 Å
• b: 19.121 ± 0.003 Å
• c: 4.624 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1240.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes