Information card for entry 4126006

Structure parameters

• Common name: BAD1
• Formula: C28 H25 B F2 N2
• Calculated formula: C28 H25 B F2 N2
• SMILES: F[B]1(F)[n]2c(c(cc2C)C)=C(c2n1c(cc2C)C)c1c2ccccc2c(c2ccccc12)C
• Title of publication: Generation of Triplet Excited States via Photoinduced Electron Transfer in meso-anthra-BODIPY: Fluorogenic Response toward Singlet Oxygen in Solution and in Vitro.
• Authors of publication: Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Savoie, Huguette; Flanagan, Keith J.; Sy, Cindy; Sitte, Elisabeth; Telitchko, Maxime; Laquai, Frédéric; Boyle, Ross W.; Senge, Mathias O.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 18
• Pages of publication: 6282 - 6285
• a: 7.2381 ± 0.0006 Å
• b: 9.7454 ± 0.0009 Å
• c: 16.9374 ± 0.0015 Å
• α: 75.307 ± 0.003°
• β: 83.691 ± 0.002°
• γ: 70.111 ± 0.004°
• Cell volume: 1086.37 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 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: 0.0831
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No