Information card for entry 2228621

Structure parameters

• Common name: 2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]malononitrile
• Chemical name: 2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]propanedinitrile
• Formula: C13 H9 Br N2
• Calculated formula: C13 H9 Br N2
• SMILES: Brc1ccccc1/C=C/C(=C(C#N)C#N)C
• Title of publication: 2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]malononitrile
• Authors of publication: Kang, Tai-Ran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3365
• a: 7.0353 ± 0.0007 Å
• b: 7.0765 ± 0.0005 Å
• c: 13.3229 ± 0.0008 Å
• α: 82.192 ± 0.006°
• β: 76.628 ± 0.008°
• γ: 66.038 ± 0.009°
• Cell volume: 589.03 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0404
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes