Information card for entry 1516177

Structure parameters

• Common name: beta-oCA
• Chemical name: tetrachloro-o-benzoquinone, beta form
• Formula: C6 Cl4 O2
• Calculated formula: C6 Cl4 O2
• SMILES: ClC1=C(Cl)C(=O)C(=O)C(=C1Cl)Cl
• Title of publication: Electronic structures of intermolecular charge-transfer states in fast electron transfers with tetrathiafulvalene donor. Thermal and photoactivation of [2 + 4] cycloaddition to o-chloranil acceptor.
• Authors of publication: Rosokha, S. V.; Dibrov, S. M.; Rosokha, T. Y.; Kochi, J. K.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2006
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 914 - 924
• a: 26.01 ± 0.002 Å
• b: 8.1572 ± 0.0006 Å
• c: 28.795 ± 0.002 Å
• α: 90°
• β: 113.518 ± 0.004°
• γ: 90°
• Cell volume: 5601.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1128
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No