Information card for entry 7154216

Structure parameters

• Formula: C15 H11 B F2 N2 S
• Calculated formula: C15 H11 B F2 N2 S
• SMILES: S(C1=c2[n]([B](n3c1ccc3)(F)F)ccc2)c1ccccc1
• Title of publication: Unprecedented one-pot sequential thiolate substitutions under mild conditions leading to a red emissive BODIPY dye 3,5,8-tris(PhS)-BODIPY.
• Authors of publication: Roacho, Robinson I.; Metta-Magaña, Alejandro; Peña-Cabrera, Eduardo; Pannell, Keith
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 995 - 999
• a: 9.019 ± 0.005 Å
• b: 9.387 ± 0.005 Å
• c: 9.84 ± 0.005 Å
• α: 103.834 ± 0.01°
• β: 111.51 ± 0.011°
• γ: 104.812 ± 0.011°
• Cell volume: 696.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No