Information card for entry 1516183

Structure parameters

• Chemical name: Tetrathiafulvalenium Dodecamethylcarba-closo-dodecaboranate diethylether disolvate
• Formula: C35 H80 B11 O4 S4
• Calculated formula: C35 H80 B11 O4 S4
• 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: 10.587 ± 0.005 Å
• b: 11.677 ± 0.005 Å
• c: 12.74 ± 0.006 Å
• α: 63.152 ± 0.007°
• β: 67.095 ± 0.008°
• γ: 68.555 ± 0.008°
• Cell volume: 1259.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No