Information card for entry 2311975

Structure parameters

• Common name: 3-[4-(Dimethylamino)phenyl]-2-(2,4,6-tribromophenyl)acrylonitrile
• Chemical name: (<i>E</i>)-3-[4-(Dimethylamino)phenyl]-2-(2,4,6-tribromophenyl)prop-2-enenitrile
• Formula: C17 H13 Br3 N2
• Calculated formula: C17 H13 Br3 N2
• SMILES: Brc1c(/C(=C\c2ccc(N(C)C)cc2)C#N)c(Br)cc(Br)c1
• Title of publication: Z/E-Isomerism of 3-[4-(dimethylamino)phenyl]-2-(2,4,6-tribromophenyl)acrylonitrile: crystal structures and secondary intermolecular interactions.
• Authors of publication: Tammisetti, Renuka Devi; Kosilkin, Ilya V.; Guzei, Ilia A.; Khrustalev, Victor N.; Dalton, Larry; Timofeeva, Tatiana V.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 1
• Pages of publication: 69 - 74
• a: 11.965 ± 0.005 Å
• b: 12.595 ± 0.002 Å
• c: 13.667 ± 0.003 Å
• α: 114.497 ± 0.003°
• β: 106.139 ± 0.004°
• γ: 93.912 ± 0.004°
• Cell volume: 1760.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0626
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No