Information card for entry 7230133

Structure parameters

• Chemical name: 3,5-Dimethyl-8-(4-(10-phenylanthracen-9-yl)phenyl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
• Formula: C37 H27 B F2 N2
• Calculated formula: C37 H27 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: 10.3605 ± 0.0016 Å
• b: 13.301 ± 0.002 Å
• c: 21.611 ± 0.004 Å
• α: 76.897 ± 0.003°
• β: 82.836 ± 0.006°
• γ: 73.801 ± 0.005°
• Cell volume: 2779.4 ± 0.8 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: 0.0645
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No