Information card for entry 1565411

Structure parameters

• Formula: C23 H24 B Br2 F2 N5 O
• Calculated formula: C23 H24 B Br2 F2 N5 O
• SMILES: Brc1c(c2n(c1C)[B](F)(F)[n]1c(=C2c2ccc(OCCCCN=N#N)cc2)c(c(Br)c1C)C)C
• Title of publication: Cyclotriphosphazene-BODIPY Dyads: Synthesis, halogen atom effect on the photophysical and singlet oxygen generation properties
• Authors of publication: Şenkuytu, Elif; Okutan, Elif; Tanrıverdi Eçik, Esra
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119342
• a: 9.2039 ± 0.0013 Å
• b: 11.6656 ± 0.0015 Å
• c: 11.9723 ± 0.0016 Å
• α: 93.077 ± 0.01°
• β: 97.624 ± 0.01°
• γ: 105.547 ± 0.009°
• Cell volume: 1222.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No