Information card for entry 2225278

Structure parameters

• Chemical name: 4-[(<i>E</i>)-(5-<i>tert</i>-Butyl-2-hydroxyphenyl)diazenyl]benzoic acid benzene hemisolvate
• Formula: C20 H21 N2 O3
• Calculated formula: C20 H21 N2 O3
• SMILES: c1ccccc1.Oc1ccc(cc1/N=N/c1ccc(cc1)C(=O)O)C(C)(C)C
• Title of publication: 4-[(<i>E</i>)-(5-<i>tert</i>-Butyl-2-hydroxyphenyl)diazenyl]benzoic acid benzene hemisolvate
• Authors of publication: Basu Baul, Tushar S.; Paul, Anup; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o540
• a: 6.096 ± 0.0002 Å
• b: 7.3578 ± 0.0003 Å
• c: 20.6562 ± 0.0007 Å
• α: 81.326 ± 0.002°
• β: 88.992 ± 0.002°
• γ: 71.355 ± 0.002°
• Cell volume: 867.37 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes