Information card for entry 4027292

Structure parameters

• Formula: C14 H8 Cl4 O2
• Calculated formula: C14 H8 Cl4 O2
• SMILES: Cl[C@@]12C(=O)C(=O)[C@@](Cl)(C(=C1Cl)Cl)[C@H](C2)c1ccccc1.Cl[C@]12C(=O)C(=O)[C@](Cl)(C(=C1Cl)Cl)[C@@H](C2)c1ccccc1
• Title of publication: Substituent-Induced Switch of the Role of Charge-Transfer Complexes in the Diels-Alder Reactions of o-Chloranil and Styrenes
• Authors of publication: Sergiy V. Rosokha; Vasiliy Korotchenko; Charlotte L. Stern; Vladimir Zaitsev; Jeremy T. Ritzert
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5971 - 5981
• a: 11.827 ± 0.002 Å
• b: 25.952 ± 0.004 Å
• c: 10.3778 ± 0.0018 Å
• α: 90°
• β: 118.359 ± 0.003°
• γ: 90°
• Cell volume: 2803 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No