Information card for entry 2224767

Structure parameters

• Common name: 6-(4-Bromophenyl)-2-ethoxy-4-(4-ethoxyphenyl)nicotinonitrile
• Chemical name: 6-(4-Bromophenyl)-2-ethoxy-4-(4-ethoxyphenyl)nicotinonitrile
• Formula: C22 H19 Br N2 O2
• Calculated formula: C22 H19 Br N2 O2
• SMILES: Brc1ccc(cc1)c1nc(OCC)c(c(c1)c1ccc(OCC)cc1)C#N
• Title of publication: 6-(4-Bromophenyl)-2-ethoxy-4-(4-ethoxyphenyl)nicotinonitrile
• Authors of publication: Chantrapromma, Suchada; Fun, Hoong-Kun; Suwunwong, Thitipone; Padaki, Mahesh; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o79 - o80
• a: 4.3414 ± 0.0002 Å
• b: 14.7392 ± 0.0006 Å
• c: 29.4409 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1883.89 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes