Information card for entry 7126361

Structure parameters

• Formula: C9 H11 B2 F4 N3 O
• Calculated formula: C9 H11 B2 F4 N3 O
• SMILES: [B]1([N]2=C(OB([N]2=Cc2c(cc(n12)C)C)(F)F)C)(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: 12.9329 ± 0.0011 Å
• b: 4.8706 ± 0.0004 Å
• c: 19.777 ± 0.002 Å
• α: 90°
• β: 103.631 ± 0.009°
• γ: 90°
• Cell volume: 1210.68 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No