Information card for entry 4026352

Structure parameters

• Formula: C49 H41 B N2 O2 S2
• Calculated formula: C49 H41 B N2 O2 S2
• SMILES: [B]1([n]2c(c3c(c2c2sc(cc2)CC)cc(cc3)OC)=Cc2n1c(c1c2ccc(c1)OC)c1sc(cc1)CC)(C#Cc1ccc(cc1)C)C#Cc1ccc(cc1)C
• 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: 12.2879 ± 0.0007 Å
• b: 13.5015 ± 0.001 Å
• c: 14.9489 ± 0.0012 Å
• α: 67.988 ± 0.003°
• β: 67.773 ± 0.004°
• γ: 67.228 ± 0.004°
• Cell volume: 2039.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No