Information card for entry 4026351

Structure parameters

• Formula: C29 H19 B F2 N2
• Calculated formula: C29 H19 B F2 N2
• SMILES: F[B]1(F)[n]2c(c3c(c2c2ccccc2)cccc3)=Cc2n1c(c1c2cccc1)c1ccccc1
• 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: 7.31 ± 0.005 Å
• b: 11.771 ± 0.005 Å
• c: 13.336 ± 0.005 Å
• α: 86.844 ± 0.005°
• β: 79.135 ± 0.005°
• γ: 89.79 ± 0.005°
• Cell volume: 1125.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No