Information card for entry 7133080

Structure parameters

• Chemical name: B,O-chelated PPAB
• Formula: C54 H58 B2 N6 O2 S2
• Calculated formula: C54 H58 B2 N6 O2 S2
• Title of publication: Far-red fluorescence and chiroptical properties of pyrrolopyrrole aza-BODIPYs induced by the <i>B</i>,<i>O</i>-chelation.
• Authors of publication: Fukami, Shuhei; Mori, Shigeki; Harada, Takunori; Shimizu, Soji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 48
• Pages of publication: 6170 - 6173
• a: 20.704 ± 0.001 Å
• b: 6.2953 ± 0.0003 Å
• c: 18.9378 ± 0.0009 Å
• α: 90°
• β: 108.615 ± 0.005°
• γ: 90°
• Cell volume: 2339.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No