Information card for entry 2240125

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Diethylbenzene-1,4-diaminium dinitrate
• Formula: C10 H18 N4 O6
• Calculated formula: C10 H18 N4 O6
• SMILES: [NH3+]c1ccc([NH+](CC)CC)cc1.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Crystal structure of <i>N</i>,<i>N</i>-diethylbenzene-1,4-diaminium dinitrate
• Authors of publication: Bouaoud, Yasmina; Smith, Graham; Merazig, Hocine; Setifi, Zouaoui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1191 - o1192
• a: 38.821 ± 0.005 Å
• b: 20.9 ± 0.005 Å
• c: 7.172 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5819 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes