Information card for entry 4026630

Structure parameters

• Formula: C16 H7 B Br6 F2 N2 O
• Calculated formula: C16 H7 B Br6 F2 N2 O
• SMILES: [B]1(F)(F)[n]2c(Br)c(Br)c(Br)c2=C(c2n1c(Br)c(Br)c2Br)c1ccc(OC)cc1
• 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: 11.7228 ± 0.0003 Å
• b: 8.8692 ± 0.0002 Å
• c: 19.6265 ± 0.0005 Å
• α: 90°
• β: 92.392 ± 0.002°
• γ: 90°
• Cell volume: 2038.83 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No