Information card for entry 2242318

Structure parameters

• Chemical name: 4,4-Difluoro-1,3,5,7,8-pentamethyl-2-nitro-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Formula: C14 H16 B F2 N3 O2
• Calculated formula: C14 H16 B F2 N3 O2
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(c(N(=O)=O)c3C)C)C)c(cc2C)C
• Title of publication: Further investigation on the nitration of BODIPY with cupric nitrate: crystal structures of 4,4-difluoro-1,3,5,7,8-pentamethyl-2-nitro-4-bora-3a,4a-diaza-<i>s</i>-indacene, 4,4-difluoro-3-nitro-8-phenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene, and 3-chloro-6-ethyl-5,7,8-trimethyl-2-nitro-4,4-diphenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Authors of publication: Joshi, Dhruval J.; Jun, Meesook; Yang, Lijing; Lough, Alan J.; Yan, Hongbin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 103 - 108
• a: 8.2837 ± 0.0009 Å
• b: 8.666 ± 0.0009 Å
• c: 10.6619 ± 0.0012 Å
• α: 110.762 ± 0.003°
• β: 101.468 ± 0.004°
• γ: 95.463 ± 0.003°
• Cell volume: 689.83 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0869
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes