Information card for entry 7121276

Structure parameters

• Formula: C30 H21 B F2 N6
• Calculated formula: C30 H21 B F2 N6
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(n1cnc4c1cccc4)cc3)c1ccc(cc1)C)ccc2n1c2ccccc2nc1
• Title of publication: Silver-mediated direct C-H amination of BODIPYs for screening endoplasmic reticulum-targeting reagents.
• Authors of publication: Zhang, Huaxing; Chen, Xingyu; Lan, Jingbo; Liu, Yanhong; Zhou, Fulin; Wu, Di; You, Jingsong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 26
• Pages of publication: 3219 - 3222
• a: 11.0347 ± 0.0003 Å
• b: 13.6496 ± 0.0004 Å
• c: 17.0188 ± 0.0006 Å
• α: 90°
• β: 106.691 ± 0.003°
• γ: 90°
• Cell volume: 2455.36 ± 0.14 ų
• Cell temperature: 278 ± 6 K
• Ambient diffraction temperature: 278 ± 6 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No