Information card for entry 7230130

Structure parameters

• Chemical name: 3,5-Dimethyl-8-(methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
• Formula: C26 H21 B F2 N2
• Calculated formula: C26 H21 B F2 N2
• 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: 13.246 ± 0.0006 Å
• b: 12.7829 ± 0.0006 Å
• c: 12.8418 ± 0.0006 Å
• α: 90°
• β: 114.67 ± 0.001°
• γ: 90°
• Cell volume: 1975.94 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No