Information card for entry 2015207

Structure parameters

• Chemical name: N-Benzylethylammonium nitrate
• Formula: C9 H14 N2 O3
• Calculated formula: C9 H14 N2 O3
• SMILES: [NH2+](Cc1ccccc1)CC.N(=O)(=O)[O-]
• Title of publication: <i>N</i>-Benzylethylammonium nitrate: a three-dimensional hydrogen-bonded framework comprising substructures in zero, one and two dimensions
• Authors of publication: Abonia, Rodrigo; Rengifo, Emerson; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o645 - o647
• a: 5.9538 ± 0.0004 Å
• b: 8.994 ± 0.0006 Å
• c: 18.7484 ± 0.0008 Å
• α: 90°
• β: 98.324 ± 0.004°
• γ: 90°
• Cell volume: 993.37 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes