Information card for entry 2019507

Structure parameters

• Common name: C.I. Mordant Orange 1
• Chemical name: 2-Hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoic acid
• Formula: C13 H9 N3 O5
• Calculated formula: C13 H9 N3 O5
• SMILES: Oc1c(cc(N=Nc2ccc(N(=O)=O)cc2)cc1)C(=O)O
• 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: 4.9319 ± 0.0005 Å
• b: 11.6649 ± 0.0014 Å
• c: 21.619 ± 0.002 Å
• α: 90°
• β: 94.991 ± 0.008°
• γ: 90°
• Cell volume: 1239 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes