Information card for entry 7715956

Structure parameters

• Formula: C25 H16 B4 Br2 Cl2 F8 N6 O2
• Calculated formula: C25 H16 B4 Br2 Cl2 F8 N6 O2
• SMILES: Brc1ccc(C2=[O][B](F)(F)N3N2[B](F)(F)[n]2c(cccc32)c2[n]3c(N4N(C(=[O][B]4(F)F)c4ccc(Br)cc4)[B]3(F)F)ccc2)cc1.ClCCl
• Title of publication: Simultaneous discovery of chiral and achiral dyes: elucidating the optical functions of helical and flag-hinged boron tetradentate complexes.
• Authors of publication: Cui, Luxia; Furuta, Ryoji; Harada, Takunori; Konta, Takeru; Hoshino, Yu; Ono, Toshikazu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 9183 - 9191
• a: 7.3686 ± 0.0001 Å
• b: 18.9186 ± 0.0004 Å
• c: 21.9266 ± 0.0004 Å
• α: 90°
• β: 91.991 ± 0.002°
• γ: 90°
• Cell volume: 3054.8 ± 0.09 ų
• Cell temperature: 100.03 ± 0.11 K
• Ambient diffraction temperature: 100.03 ± 0.11 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No