Information card for entry 2239370

Structure parameters

• Common name: 1-3-aminopropyl imidazolium 3,5- dinitrosalicylate
• Chemical name: 3-(1<i>H</i>-Imidazol-1-yl)propanaminium 2-carboxy-4,6-dinitrophenolate
• Formula: C13 H15 N5 O7
• Calculated formula: C13 H15 N5 O7
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O.n1cn(cc1)CCC[NH3+]
• Title of publication: 3-(1<i>H</i>-Imidazol-1-yl)propanaminium 2-carboxy-4,6-dinitrophenolate
• Authors of publication: Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H.S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o318 - o319
• a: 7.0109 ± 0.0004 Å
• b: 10.6617 ± 0.0008 Å
• c: 10.7454 ± 0.0007 Å
• α: 93.075 ± 0.006°
• β: 95.863 ± 0.005°
• γ: 104.944 ± 0.006°
• Cell volume: 769.3 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes