Information card for entry 2202752

Structure parameters

• Chemical name: 4-hydroxymethylimidazolium picrate
• Formula: C10 H9 N5 O8
• Calculated formula: C10 H9 N5 O8
• SMILES: C(c1c[nH]c[nH+]1)O.c1(cc(c([O-])c(c1)N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Hydrogen-bonding in 4-(hydroxymethyl)imidazolium picrate
• Authors of publication: Miao Du; Xiao-Jun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1898 - o1900
• a: 3.7925 ± 0.0014 Å
• b: 13.916 ± 0.005 Å
• c: 12.141 ± 0.004 Å
• α: 90°
• β: 90.862 ± 0.005°
• γ: 90°
• Cell volume: 640.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No