Information card for entry 1516182

Structure parameters

• Chemical name: Tetrathiafulvalene tetrachloro-o-benzoquinnone
• Formula: C12 H4 Cl4 O2 S4
• Calculated formula: C12 H4 Cl4 O2 S4
• SMILES: ClC1=C(Cl)C(=C(Cl)C(=O)C1=O)Cl.S1C=CSC1=C1SC=CS1
• 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: 7.17 ± 0.003 Å
• b: 16.961 ± 0.006 Å
• c: 12.731 ± 0.005 Å
• α: 90°
• β: 97.176 ± 0.007°
• γ: 90°
• Cell volume: 1536.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.095
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.773
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No