Information card for entry 7230136

Structure parameters

• Chemical name: 2,6-Diethyl-1,3,5,7-tetramethyl-8-(10-methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
• Formula: C32 H33 B F2 N2
• Calculated formula: C32 H33 B F2 N2
• SMILES: n12c(c(c(c1C(=c1c(c(c([n]1[B]2(F)F)C)CC)C)c1c2ccccc2c(c2ccccc12)C)C)CC)C
• 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: 15.836 ± 0.006 Å
• b: 20.573 ± 0.007 Å
• c: 7.781 ± 0.003 Å
• α: 90°
• β: 101.878 ± 0.008°
• γ: 90°
• Cell volume: 2480.7 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1076
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No