Information card for entry 7126360

Structure parameters

• Formula: C12 H11 B2 F4 N3 O2
• Calculated formula: C12 H11 B2 F4 N3 O2
• SMILES: [B]1([N]2=C(O[B]([N]2=Cc2n1c(cc2C)C)(F)F)c1occc1)(F)F
• Title of publication: BOPAHY: a doubly chelated highly fluorescent pyrrole-acyl hydrazone -BF₂ chromophore.
• Authors of publication: Pookkandam Parambil, Shandev; de Jong, Flip; Veys, Koen; Huang, Jianjun; Veettil, Santhini Pulikkal; Verhaeghe, Davy; Van Meervelt, Luc; Escudero, Daniel; Van der Auweraer, Mark; Dehaen, Wim
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 43
• Pages of publication: 5791 - 5794
• a: 23.933 ± 0.001 Å
• b: 12.5943 ± 0.0006 Å
• c: 4.744 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1429.93 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No