Information card for entry 2311536

Structure parameters

• Chemical name: 1<i>H</i>-Imidazol-3-ium 2,4,6-trinitrophenolate monohydrate
• Formula: C9 H9 N5 O8
• Calculated formula: C9 H9 N5 O8
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1c[nH]c[nH+]1.O
• Title of publication: Stoichiometric and polymorphic salt of imidazolium picrate monohydrate.
• Authors of publication: Liu, Ling-Li
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1885 - 1888
• a: 21.577 ± 0.011 Å
• b: 3.5533 ± 0.0018 Å
• c: 16.096 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1234.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No