Information card for entry 2228805

Structure parameters

• Chemical name: Imidazolium picrate‒midazole‒water (1/1/1)
• Formula: C12 H13 N7 O8
• Calculated formula: C12 H13 N7 O8
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O.[nH]1cc[nH+]c1.n1cc[nH]c1
• Title of publication: Imidazole‒imidazolium picrate monohydrate
• Authors of publication: Moreno-Fuquen, Rodolfo; De Almeida Santos, Regina; Aguirre, Lina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o139
• a: 3.818 ± 0.0001 Å
• b: 20.816 ± 0.0008 Å
• c: 21.442 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1704.11 ± 0.1 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes