Information card for entry 7230132

Structure parameters

• Chemical name: 1,3,5,7-Tetramethyl-8-(methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene toluene solvate
• Formula: C63 H58 B2 F4 N4
• Calculated formula: C63 H58 B2 F4 N4
• Title of publication: Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.
• Authors of publication: Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 8016 - 8031
• a: 8.568 ± 0.001 Å
• b: 9.7581 ± 0.0011 Å
• c: 15.2034 ± 0.0018 Å
• α: 101.961 ± 0.002°
• β: 91.811 ± 0.002°
• γ: 99.856 ± 0.002°
• Cell volume: 1222.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0781
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No