Information card for entry 2239714

Structure parameters

• Common name: 2-{4-[Bis(4-bromophenyl)amino]benzylidene}malononitrile
• Chemical name: 2-{4-[Bis(4-bromophenyl)amino]benzylidene}propanedinitrile
• Formula: C22 H13 Br2 N3
• Calculated formula: C22 H13 Br2 N3
• SMILES: N(c1ccc(C=C(C#N)C#N)cc1)(c1ccc(cc1)Br)c1ccc(Br)cc1
• Title of publication: 2-{4-[Bis(4-bromophenyl)amino]benzylidene}malononitrile
• Authors of publication: Zhang, Yu-Jian; Ni, Sheng-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o798
• a: 14.6846 ± 0.0006 Å
• b: 10.3997 ± 0.0004 Å
• c: 13.1961 ± 0.0004 Å
• α: 90°
• β: 103.501 ± 0.004°
• γ: 90°
• Cell volume: 1959.56 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes