Information card for entry 7160886

Structure parameters

• Common name: beta-2-pyridyl aza-dipyrrin
• Chemical name: N-[5-phenyl-3-(2-pyridyl)-2H-pyrrol-2-ylidene]-3-(2-pyridyl)-1H-pyrrol-2-amine
• Formula: C30 H21 N5
• Calculated formula: C30 H21 N5
• 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: 11.1073 ± 0.0011 Å
• b: 13.2874 ± 0.0012 Å
• c: 15.8308 ± 0.0015 Å
• α: 90°
• β: 103.447 ± 0.002°
• γ: 90°
• Cell volume: 2272.4 ± 0.4 ų
• Cell temperature: 200.05 K
• Ambient diffraction temperature: 200.05 K
• Number of distinct elements: 3
• 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: 0.1131
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No