Information card for entry 2019508

Structure parameters

• Chemical name: Ammonium 2-hydroxy-5-[(<i>E</i>)-phenyldiazenyl]benzoate
• Formula: C13 H13 N3 O3
• Calculated formula: C13 H13 N3 O3
• SMILES: Oc1c(cc(/N=N/c2ccccc2)cc1)C(=O)[O-].[NH4+]
• Title of publication: <i>syn</i> and <i>anti</i> conformations in 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts
• Authors of publication: Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 493 - 497
• a: 6.0471 ± 0.0001 Å
• b: 34.371 ± 0.001 Å
• c: 6.2824 ± 0.0002 Å
• α: 90°
• β: 103.278 ± 0.002°
• γ: 90°
• Cell volume: 1270.86 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes