Information card for entry 2242533

Structure parameters

• Chemical name: [3-(Azaniumylmethyl)cyclohexyl]methanaminium dinitrate
• Formula: C8 H20 N4 O6
• Calculated formula: C8 H20 N4 O6
• SMILES: [NH3+]C[C@H]1C[C@H](CCC1)C[NH3+].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclohexanebis(methylammonium): [3-(azaniumylmethyl)cyclohexyl]methanaminium dinitrate
• Authors of publication: Chebbi, Hammouda; Mezrigui, Samia; Ben Jomaa, Meriam; Zid, Mohamed Faouzi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 949 - 954
• a: 10.475 ± 0.004 Å
• b: 16.884 ± 0.004 Å
• c: 15.514 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2211
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes