Information card for entry 7160888

Structure parameters

• Formula: C16 H12 Cl N3 O4 Zn0.5
• Calculated formula: C16 H12 Cl N3 O4 Zn0.5
• 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: 7.3293 ± 0.0003 Å
• b: 15.3801 ± 0.0006 Å
• c: 13.5077 ± 0.0005 Å
• α: 90°
• β: 97.935 ± 0.002°
• γ: 90°
• Cell volume: 1508.08 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1605
• Residual factor for significantly intense reflections: 0.1275
• Weighted residual factors for significantly intense reflections: 0.3236
• Weighted residual factors for all reflections included in the refinement: 0.361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No