Information card for entry 2242382

Structure parameters

• Chemical name: (2<i>E</i>)-1,4-Bis(4-chlorophenyl)but-2-ene-1,4-dione
• Formula: C16 H10 Cl2 O2
• Calculated formula: C16 H10 Cl2 O2
• SMILES: Clc1ccc(cc1)C(=O)/C=C/C(=O)c1ccc(Cl)cc1
• Title of publication: Synthesis and crystal structures of (2<i>E</i>)-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione and (2<i>E</i>)-1,4-bis(4-bromophenyl)but-2-ene-1,4-dione
• Authors of publication: Lastovickova, Dominika N.; La Scala, John J.; Sausa, Rosario C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 352 - 356
• a: 3.9455 ± 0.0003 Å
• b: 6.0809 ± 0.0005 Å
• c: 14.6836 ± 0.0011 Å
• α: 82.653 ± 0.006°
• β: 88.638 ± 0.006°
• γ: 84.601 ± 0.007°
• Cell volume: 347.82 ± 0.05 ų
• Cell temperature: 298 ± 0.1 K
• Ambient diffraction temperature: 298 ± 0.1 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: 0.0549
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes