Information card for entry 1515917

Structure parameters

• Common name: 8-(4-(methoxycarbonyl)phenyl) -1,3,5,7-tetramethyl-4,4- difluoro-3a, 4a-diaza-4-bora-s-indacene
• Chemical name: 8-[4-(methoxycarbonyl)phenyl] -1,3,5,7-tetramethyl-4,4-difluoro-3a, 4a-diaza-4-bora-s-indacene
• Formula: C21 H21 B F2 N2 O2
• Calculated formula: C21 H21 B F2 N2 O2
• SMILES: F[B]1(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccc(cc1)C(=O)OC)C)C
• Title of publication: Generalized solvent scales as a tool for investigating solvent dependence of spectroscopic and kinetic parameters. Application to fluorescent BODIPY dyes.
• Authors of publication: Filarowski, Aleksander; Kluba, Małgorzata; Cieślik-Boczula, Katarzyna; Koll, Aleksander; Kochel, Andrzej; Pandey, Lesley; De Borggraeve, Wim M.; Van der Auweraer, Mark; Catalán, Javier; Boens, Noël
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2010
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 996 - 1008
• a: 32.787 ± 0.006 Å
• b: 7.992 ± 0.005 Å
• c: 7.252 ± 0.004 Å
• α: 90°
• β: 90.19 ± 0.04°
• γ: 90°
• Cell volume: 1900.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No