Information card for entry 2020498

Structure parameters

• Chemical name: Tetramethylammonium 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoate
• Formula: C17 H20 N4 O5
• Calculated formula: C17 H20 N4 O5
• SMILES: Oc1c(cc(/N=N/c2ccc(N(=O)=O)cc2)cc1)C(=O)[O-].[N+](C)(C)(C)C
• Title of publication: Carboxylate‒phenolate tautomerism in 5-[(nitrophenyl)diazenyl]salicylate anions
• Authors of publication: Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 274 - 279
• a: 36.5539 ± 0.0017 Å
• b: 6.0781 ± 0.0002 Å
• c: 16.5167 ± 0.0007 Å
• α: 90°
• β: 102.228 ± 0.004°
• γ: 90°
• Cell volume: 3586.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes