Information card for entry 1516181

Structure parameters

• Chemical name: 5',6',7',8'-Tetrachlorodispiro(1,3-dithiole-2,2'-(1,4)benzodioxine-3',2''-(1,3 )dithiole) dichloromethane solvate
• Formula: C13 H6 Cl6 O2 S4
• Calculated formula: C13 H6 Cl6 O2 S4
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c2OC3(SC=CS3)C3(SC=CS3)Oc12.ClCCl
• 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: 17 ± 0.005 Å
• b: 13.405 ± 0.004 Å
• c: 17.205 ± 0.005 Å
• α: 90°
• β: 97.907 ± 0.01°
• γ: 90°
• Cell volume: 3883 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No