Information card for entry 2232072

Structure parameters

• Chemical name: (<i>E</i>)-2-[4-(2-Chlorophenyl)but-3-en-2-ylidene]malononitrile
• Formula: C13 H9 Cl N2
• Calculated formula: C13 H9 Cl N2
• SMILES: C(=C(C#N)C#N)(\C=C\c1c(cccc1)Cl)C
• Title of publication: (<i>E</i>)-2-[4-(2-Chlorophenyl)but-3-en-2-ylidene]malononitrile
• Authors of publication: Kang, Tai-Ran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2661
• a: 7.7177 ± 0.0002 Å
• b: 11.0539 ± 0.0005 Å
• c: 14.7236 ± 0.0005 Å
• α: 91.26 ± 0.003°
• β: 103.992 ± 0.003°
• γ: 106.357 ± 0.003°
• Cell volume: 1163.99 ± 0.08 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: 0.0514
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes