Information card for entry 7154218

Structure parameters

• Formula: C27 H19 B F2 N2 S3
• Calculated formula: C27 H19 B F2 N2 S3
• SMILES: S(c1n2[B](F)(F)[n]3c(=C(Sc4ccccc4)c2cc1)ccc3Sc1ccccc1)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: 9.462 ± 0.003 Å
• b: 12.722 ± 0.004 Å
• c: 20.648 ± 0.006 Å
• α: 90°
• β: 99.442 ± 0.006°
• γ: 90°
• Cell volume: 2451.8 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No