Information card for entry 2241785

Structure parameters

• Chemical name: 4,4-Dibromo-1-(3,4-dimethoxyphenyl)-2-azabuta-1,3-diene-1-carbonitrile
• Formula: C12 H10 Br2 N2 O2
• Calculated formula: C12 H10 Br2 N2 O2
• SMILES: COc1ccc(cc1OC)C(=N\C=C(Br)Br)\C#N
• Title of publication: Crystal structure of 4,4-dibromo-1-(3,4-dimethoxyphenyl)-2-azabuta-1,3-diene-1-carbonitrile
• Authors of publication: Chaabene, Marwa; Khatyr, Abderrahim; Knorr, Michael; Askri, Moheddine; Rousselin, Yoann; Kubicki, Marek M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1167 - 1170
• a: 7.6878 ± 0.0004 Å
• b: 9.2782 ± 0.0005 Å
• c: 10.8111 ± 0.0006 Å
• α: 106.162 ± 0.002°
• β: 100.887 ± 0.002°
• γ: 110.009 ± 0.002°
• Cell volume: 660.57 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes