Information card for entry 4025078

Structure parameters

• Formula: C12 H12 I4 N2 O4
• Calculated formula: C12 H11.5 I4 N2 O4
• SMILES: C1(=O)N(CCO1)CC(=C(/C(=C(CN1C(=O)OCC1)/I)I)I)/I
• 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: 17.1722 ± 0.001 Å
• b: 11.5894 ± 0.0007 Å
• c: 19.7178 ± 0.0012 Å
• α: 90°
• β: 103.073 ± 0.001°
• γ: 90°
• Cell volume: 3822.4 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No