Information card for entry 4026354

Structure parameters

• Formula: C47 H33 B N2
• Calculated formula: C47 H33 B N2
• SMILES: [B]1([n]2c(=Cc3n1c(c1c3cccc1)c1ccccc1)c1c(c2c2ccccc2)cccc1)(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: 11.119 ± 0.004 Å
• b: 11.674 ± 0.003 Å
• c: 15.572 ± 0.004 Å
• α: 78.73 ± 0.02°
• β: 73.51 ± 0.02°
• γ: 66.73 ± 0.02°
• Cell volume: 1772.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No