Information card for entry 4515110

Structure parameters

• Chemical name: 9-[3'-(trifluoroborato)phenyl)]-10-(4"-octyloxyphenyl)acridinium
• Formula: C33 H33 B F3 N O
• Calculated formula: C33 H33 B F3 N O
• SMILES: c1cc(OCCCCCCCC)ccc1[n+]1c2c(c(c3cc([B](F)(F)F)ccc3)c3ccccc13)cccc2
• Title of publication: Cationic and Betaine-Type Boronated Acridinium Dyes: Synthesis, Characterization, and Photocatalytic Activity.
• Authors of publication: Durka, Krzysztof; Urban, Mateusz; Dąbrowski, Marek; Jankowski, Piotr; Kliś, Tomasz; Luliński, Sergiusz
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 2482 - 2492
• a: 24.128 ± 0.0006 Å
• b: 20.9554 ± 0.0005 Å
• c: 21.3904 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10815.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No