Information card for entry 1516180

Structure parameters

• Chemical name: pyrene tetrachloro-o-benzoquinnone
• Formula: C60 H30 Cl8 O4
• Calculated formula: C60 H30 Cl8 O4
• SMILES: c1cc2ccc3c4c2c(c1)ccc4ccc3.c1cc2ccc3c4c2c(c1)ccc4ccc3.c1cc2ccc3c4c2c(c1)ccc4ccc3.ClC1=C(Cl)C(=O)C(=O)C(=C1Cl)Cl.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: 8.3157 ± 0.0004 Å
• b: 38.967 ± 0.0018 Å
• c: 14.2436 ± 0.0006 Å
• α: 90°
• β: 91.718 ± 0.001°
• γ: 90°
• Cell volume: 4613.4 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No