Information card for entry 2243019

Structure parameters

• Chemical name: (<i>E</i>)-4-{[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]diazenyl}benzonitrile
• Formula: C16 H11 Cl2 N3 O
• Calculated formula: C16 H11 Cl2 N3 O
• SMILES: c1cc(ccc1/N=N/C(=C(Cl)Cl)c1ccc(cc1)OC)C#N
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-{[2,2-dichloro-1-(4-methoxyphenyl)ethenyl]diazenyl}benzonitrile
• Authors of publication: Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Askerova, Ulviyya F.; Mukhtarova, Sevinc H.; Mammadova, Gunay Z.; Toze, Flavien A. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1190 - 1194
• a: 3.9117 ± 0.0008 Å
• b: 25.109 ± 0.005 Å
• c: 14.968 ± 0.003 Å
• α: 90°
• β: 97.07 ± 0.03°
• γ: 90°
• Cell volume: 1459 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.80246 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes