Information card for entry 7213453

Structure parameters

• Chemical name: Hexamethylbenzene Chloranil Molecular Complex
• Formula: C18 H18 Cl4 O2
• Calculated formula: C18 H18 Cl4 O2
• SMILES: c1(c(C)c(c(c(c1C)C)C)C)C.C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl
• Title of publication: Direct relationship between intermolecular charge-transfer and charge-resonance complexes via structural changes in the arene donor with various π-acceptors
• Authors of publication: Maguères, Pierre Le; Lindeman, Sergey V.; Kochi, Jay K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 1180
• a: 7.0658 ± 0.0001 Å
• b: 8.643 ± 0.0001 Å
• c: 14.8612 ± 0.0003 Å
• α: 90°
• β: 101.874 ± 0.001°
• γ: 90°
• Cell volume: 888.15 ± 0.02 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.0883
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No