Information card for entry 2238910

Structure parameters

• Chemical name: <i>N</i>-Benzyl-2-hydroxyethanaminium cyanurate
• Formula: C12 H16 N4 O4
• Calculated formula: C12 H16 N4 O4
• SMILES: N1=C([O-])NC(=O)NC1=O.OCC[NH2+]Cc1ccccc1
• Title of publication: <i>N</i>-Benzyl-2-hydroxyethanaminium cyanurate
• Authors of publication: Contreras-Espejel, Carlos Abraham; García-Eleno, Marco A.; Santacruz-Juárez, Ericka; Reyes-Martínez, Reyna; Morales-Morales, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1741 - o1742
• a: 21.0855 ± 0.0003 Å
• b: 14.0236 ± 0.0002 Å
• c: 10.0626 ± 0.0001 Å
• α: 90°
• β: 115.474 ± 0.001°
• γ: 90°
• Cell volume: 2686.18 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No