Information card for entry 4026631

Structure parameters

• Formula: C52 H37 B F2 N2 O
• Calculated formula: C52 H37 B F2 N2 O
• SMILES: [B]1(F)(F)[n]2c(c(c(c2=C(c2n1c(c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(OC)cc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Sterically Crowded Polyarylated Boron-Dipyrromethenes
• Authors of publication: Vellanki Lakshmi; Mangalampalli Ravikanth
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8466 - 8471
• a: 11.0139 ± 0.0016 Å
• b: 12.3936 ± 0.0018 Å
• c: 15.85 ± 0.002 Å
• α: 94.355 ± 0.012°
• β: 105.382 ± 0.013°
• γ: 108.271 ± 0.013°
• Cell volume: 1950.7 ± 0.5 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: 0.1837
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.658
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No