Information card for entry 4025077

Structure parameters

• Formula: C12 H12 Br4 N2 O4
• Calculated formula: C12 H12 Br4 N2 O4
• SMILES: C1(=O)N(CCO1)CC(=C(Br)\C(=C(\CN1C(=O)OCC1)Br)Br)\Br
• Title of publication: Synthesis, Structural Analysis, and Chiral Investigations of Some Atropisomers with EE-Tetrahalogeno-1,3-butadiene Core
• Authors of publication: Piron, Flavia; Vanthuyne, Nicolas; Joulin, Bérangère; Naubron, Jean-Valère; Cismaş, Crina; Terec, Anamaria; Varga, Richard Attila; Roussel, Christian; Roncali, Jean; Grosu, Ion
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 23
• Pages of publication: 9062 - 9070
• a: 22.162 ± 0.004 Å
• b: 6.3307 ± 0.001 Å
• c: 12.776 ± 0.002 Å
• α: 90°
• β: 113.885 ± 0.002°
• γ: 90°
• Cell volume: 1639 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No