Information card for entry 2242319

Structure parameters

• Chemical name: 4,4-Difluoro-3-nitro-8-phenyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
• Formula: C15 H10 B F2 N3 O2
• Calculated formula: C15 H10 B F2 N3 O2
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(N(=O)=O)cc3)c1ccccc1)ccc2
• 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: 7.2833 ± 0.0002 Å
• b: 8.545 ± 0.0003 Å
• c: 11.8803 ± 0.0004 Å
• α: 81.093 ± 0.002°
• β: 74.358 ± 0.002°
• γ: 78.581 ± 0.002°
• Cell volume: 693.86 ± 0.04 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: 0.0396
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes