Information card for entry 7154065

Structure parameters

• Formula: C10 H10 Br2 O4
• Calculated formula: C10 H10 Br2 O4
• SMILES: CCOC1=C(C(=O)C(=C(C1=O)Br)OCC)Br
• Title of publication: Thiophene-benzoquinones: synthesis, crystal structures and preliminary coordination chemistry of derived anilate ligands.
• Authors of publication: Atzori, Matteo; Pop, Flavia; Cauchy, Thomas; Mercuri, Maria Laura; Avarvari, Narcis
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 43
• Pages of publication: 8752 - 8763
• a: 8.937 ± 0.0011 Å
• b: 5.0321 ± 0.0002 Å
• c: 13.3138 ± 0.0012 Å
• α: 90 ± 0.005°
• β: 96.958 ± 0.008°
• γ: 90 ± 0.006°
• Cell volume: 594.34 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No