Information card for entry 2008312

Structure parameters

• Common name: 2-(Diethylaminomethyl)phenol Nitrate
• Chemical name: diethyl(2-hydroxybenzyl)ammonium nitrate
• Formula: C11 H18 N2 O4
• Calculated formula: C11 H18 N2 O4
• SMILES: Oc1c(cccc1)C[NH+](CC)CC.O=N(=O)[O-]
• Title of publication: Nitrate salt of protonated 2-(diethylaminomethyl)phenol
• Authors of publication: Bouayad, Abdelouahed; Dartiguenave, Michèle; Lamandé, Lydia; El Ghadraoui, El Houssine; Beauchamp, André L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 681 - 683
• a: 10.009 ± 0.0013 Å
• b: 15.472 ± 0.002 Å
• c: 16.216 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2511.2 ± 0.6 ų
• Cell temperature: 160 ± 3 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: 0.06
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes