Information card for entry 2218959

Structure parameters

• Chemical name: 1,1'-(Butane-1,4-diyl)di-1<i>H</i>-imidazole‒benzene-1,3,5-triol‒water (1/1/1)
• Formula: C16 H22 N4 O4
• Calculated formula: C16 H22 N4 O4
• SMILES: C(Cn1cncc1)CCn1cncc1.Oc1cc(O)cc(c1)O.O
• Title of publication: 1,1'-(Butane-1,4-diyl)di-1<i>H</i>-imidazole‒benzene-1,3,5-triol‒water (1/1/1)
• Authors of publication: Gao, Jin-Sheng; Yu, Ying-Hui; Hou, Guang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1560
• a: 7.964 ± 0.005 Å
• b: 8.405 ± 0.007 Å
• c: 14.8 ± 0.009 Å
• α: 98.4 ± 0.03°
• β: 92.93 ± 0.02°
• γ: 117.47 ± 0.03°
• Cell volume: 861.6 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes