Information card for entry 2214028

Structure parameters

• Chemical name: (<i>E</i>)-4-{[2-(Methylsulfanyl)phenyl]diazenyl}phenol
• Formula: C13 H12 N2 O S
• Calculated formula: C13 H12 N2 O S
• SMILES: S(c1c(cccc1)/N=N/c1ccc(cc1)O)C
• Title of publication: (<i>E</i>)-4-{[2-(Methylsulfanyl)phenyl]diazenyl}phenol
• Authors of publication: Biswas, Achintesh Narayan; Das, Purak; Agarwalla, Uday Sankar; Saha, Abhisek; Bandyopadhyay, Pinaki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3114 - o3114
• a: 11.8379 ± 0.0002 Å
• b: 8.6159 ± 0.0002 Å
• c: 12.5056 ± 0.0002 Å
• α: 90°
• β: 106.029 ± 0.001°
• γ: 90°
• Cell volume: 1225.91 ± 0.04 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.046
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes