Information card for entry 4027289

Structure parameters

• Formula: C15 H10 Cl4 O3
• Calculated formula: C15 H10 Cl4 O3
• SMILES: ClC1=C(Cl)C(=C(Cl)C(=O)C1=O)Cl.O(c1ccc(cc1)C=C)C
• 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: 15.0317 ± 0.0015 Å
• b: 14.8962 ± 0.0015 Å
• c: 6.9832 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No