Information card for entry 1519798

Structure parameters

• Formula: C14 H8 Br2 O2 S2
• Calculated formula: C14 H8 Br2 O2 S2
• SMILES: c1(ccc(/C=C(/C=O)\C(=C/c2ccc(s2)Br)C=O)s1)Br
• Title of publication: 2-(5-Bromo-4H-1,4-thiophen-2 -ylmethylene)-3-(5-bromo-thiophen-2-ylmethylene)- succinaldehyde
• Authors of publication: Skabara, P.J.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 342
• a: 13.2503 ± 0.0003 Å
• b: 6.9083 ± 0.0002 Å
• c: 16.9813 ± 0.0005 Å
• α: 90°
• β: 102.287 ± 0.002°
• γ: 90°
• Cell volume: 1518.81 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No