Information card for entry 2016907

Structure parameters

• Chemical name: 3-cyano-4-(2,4-dichlorophenyl)-1,1-diphenyl-2-azabutadiene
• Formula: C22 H14 Cl2 N2
• Calculated formula: C22 H14 Cl2 N2
• SMILES: N#CC(=C/c1ccc(cc1Cl)Cl)/N=C(c1ccccc1)c1ccccc1
• Title of publication: Structures of 1,1-diphenyl-2-aza-1,3-butadienes. IV. 3-Cyano-4-(2,4-dichlorophenyl)-1,1-diphenyl-2-aza-1,3-butadiene (24CLPD) and 3-cyano-4-(2,4-dimethoxyphenyl)-1,1-diphenyl-2-aza-1,3-butadiene (24MOPD)
• Authors of publication: Macíček, J.; Angelova, O.; Dryanska, V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 2169 - 2173
• a: 11.956 ± 0.003 Å
• b: 16.275 ± 0.003 Å
• c: 19.501 ± 0.004 Å
• α: 90°
• β: 97.03 ± 0.01°
• γ: 90°
• Cell volume: 3766.1 ± 1.4 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.325
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for all reflections: 4.595
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No