Information card for entry 4026355

Structure parameters

• Common name: Bodipy-pyrene complex
• Formula: C52.5 H46 B Cl N2 O3 S2
• Calculated formula: C51 H41 B N2 O2 S2
• SMILES: [B]1([n]2c(c3c(c2c2ccc(s2)CC)cc(cc3)OC)=Cc2n1c(c1c2ccc(c1)OC)c1ccc(s1)CC)(CC)C#Cc1ccc2ccc3cccc4ccc1c2c34
• Title of publication: Chemistry at Boron: Synthesis and Properties of Red to Near-IR Fluorescent Dyes Based on Boron-Substituted Diisoindolomethene Frameworks
• Authors of publication: Gilles Ulrich; Sébastien Goeb; Antoinette De Nicola; Pascal Retailleau; Raymond Ziessel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4489 - 4505
• a: 11.0225 ± 0.0006 Å
• b: 12.7998 ± 0.0007 Å
• c: 17.1352 ± 0.001 Å
• α: 111.176 ± 0.003°
• β: 90.737 ± 0.002°
• γ: 98.606 ± 0.003°
• Cell volume: 2223 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No