Information card for entry 7160893

Structure parameters

• Formula: C66 H47 B2 F16 N11 O12 S4
• Calculated formula: C65.9998 H47 B2 F15.9994 N11 O11.9994 S3.9998
• Title of publication: Reactivity of an aza-dipyrrin and an aza-BODIPY motif bearing two 2-pyridyl units: an emissive NNN binding pocket.
• Authors of publication: Gapare, Rosinah Liandrah; Diaz-Rodriguez, Roberto M; Williams, Victoria A.; Atwood, Mark; Cotnam, Michael J.; Hilborn, James W.; Johnson, Erin R.; Robertson, Katherine N.; Thompson, Alison
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 45
• Pages of publication: 10391 - 10397
• a: 7.6675 ± 0.0003 Å
• b: 13.8014 ± 0.0006 Å
• c: 32.2054 ± 0.0014 Å
• α: 90°
• β: 91.4782 ± 0.0017°
• γ: 90°
• Cell volume: 3406.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No