Information card for entry 4032772

Structure parameters

• Formula: C53 H33 B Cl6 F2 N2
• Calculated formula: C53 H33 B Cl6 F2 N2
• SMILES: F[B]1(F)[n]2c(c3c4ccccc4c4ccccc4c3c2=C(c2n1c(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Spectroscopic and Cellular Properties of Near-IR [a]Phenanthrene-Fused 4,4-Difluoro-4-bora-3a,4a-diaza-s-indacenes.
• Authors of publication: Zhao, Ning; Xuan, Sunting; Zhou, Zehua; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9744 - 9750
• a: 28.2486 ± 0.0005 Å
• b: 9.3345 ± 0.0002 Å
• c: 35.1839 ± 0.0009 Å
• α: 90°
• β: 103.793 ± 0.0009°
• γ: 90°
• Cell volume: 9010 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No