Information card for entry 2229023

Structure parameters

• Chemical name: 3-Cyano-<i>N</i>-(2-hydroxybenzyl)anilinium nitrate
• Formula: C14 H13 N3 O4
• Calculated formula: C14 H13 N3 O4
• SMILES: Oc1c(C[NH2+]c2cc(C#N)ccc2)cccc1.O=N(=O)[O-]
• Title of publication: 3-Cyano-<i>N</i>-(2-hydroxybenzyl)anilinium nitrate
• Authors of publication: Dai, Jing; Chen, Xin-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o287
• a: 12.06 ± 0.002 Å
• b: 13.632 ± 0.003 Å
• c: 8.8679 ± 0.0018 Å
• α: 90°
• β: 93.71 ± 0.03°
• γ: 90°
• Cell volume: 1454.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes