Information card for entry 4026353

Structure parameters

• Formula: C138 H90 B2 N4 O8
• Calculated formula: C138 H90 B2 N4 O8
• 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: 14.0948 ± 0.001 Å
• b: 20.313 ± 0.0011 Å
• c: 20.3589 ± 0.0015 Å
• α: 63.584 ± 0.004°
• β: 79.808 ± 0.003°
• γ: 83.418 ± 0.005°
• Cell volume: 5133.7 ± 0.6 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: 0.1245
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.2768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No