Information card for entry 7127486

Structure parameters

• Formula: C53 H34 B F4 N O
• Calculated formula: C53 H34 B F4 N O
• SMILES: O1c2c3c(c4c[n+]5c(c6c(c(c5c5ccccc5)c5ccccc5)cccc6)c(c4c2)c2ccccc2)cccc3C(=C1c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Switchable cascade C-H annulation to polycyclic pyryliums and pyridiniums: discovering mitochondria-targeting fluorescent probes.
• Authors of publication: Chen, Xingyu; Yan, Lipeng; Liu, Yanhong; Yang, Yudong; You, Jingsong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 95
• Pages of publication: 15080 - 15083
• a: 16.353 ± 0.0005 Å
• b: 13.2053 ± 0.0003 Å
• c: 20.2472 ± 0.0007 Å
• α: 90°
• β: 100.35 ± 0.003°
• γ: 90°
• Cell volume: 4301.2 ± 0.2 ų
• Cell temperature: 296.4 ± 0.7 K
• Ambient diffraction temperature: 296.4 ± 0.7 K
• Number of distinct elements: 6
• 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: 0.092
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No