Information card for entry 2019506

Structure parameters

• Chemical name: Sodium 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoate trihydrate
• Formula: C13 H14 N3 Na O8
• Calculated formula: C13 H14 N3 Na O8
• SMILES: c1(ccc(/N=N/c2ccc(N(=O)=O)cc2)cc1C(=O)[O-])O.[Na+].O.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: 7.2123 ± 0.0005 Å
• b: 13.0205 ± 0.0008 Å
• c: 17.0317 ± 0.0011 Å
• α: 77.185 ± 0.006°
• β: 80.933 ± 0.005°
• γ: 83.401 ± 0.005°
• Cell volume: 1534.76 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes