Information card for entry 7230135

Structure parameters

• Chemical name: 3,5-Dimethyl-8-(10-phenylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
• Formula: C31 H23 B F2 N2
• Calculated formula: C31 H23 B F2 N2
• SMILES: F[B]1(F)[n]2c(ccc2=C(c2n1c(cc2)C)c1c2ccccc2c(c2ccccc12)c1ccccc1)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: 8.9484 ± 0.0018 Å
• b: 9.6443 ± 0.0019 Å
• c: 17.849 ± 0.004 Å
• α: 87.62 ± 0.03°
• β: 77.07 ± 0.03°
• γ: 68.24 ± 0.03°
• Cell volume: 1392.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.1163
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No