Information card for entry 2207973

Structure parameters

• Chemical name: 2-[(E)-(3,5-dimethylisoxazol-4-yl)diazenyl]benzoic acid
• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: OC(=O)c1c(/N=N/c2c(noc2C)C)cccc1
• Title of publication: Double π‒π stacking in 2-[(<i>E</i>)-(3,5-dimethylisoxazol-4-yl)diazenyl]benzoic acid
• Authors of publication: Alvarez-Thon, Luis; Bustos, Carlos; Schott, Eduardo; Sanchez, Christian; Ibañez, Andres
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o595 - o597
• a: 7.355 ± 0.001 Å
• b: 11.6182 ± 0.0015 Å
• c: 13.6335 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1165 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes