Information card for entry 1506004

Structure parameters

• Formula: C45 H30 B Cl2 F4 Li N4
• Calculated formula: C45 H30 B Cl2 F4 Li N4
• SMILES: [Li]123([n]4c5=C(c6[n]3c(=C(c3[n]2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[F][B](F)(F)F.C(Cl)Cl
• Title of publication: The doubly oxidized, antiaromatic tetraphenylporphyrin complex [Li(TPP)][BF4].
• Authors of publication: Cissell, Julie A.; Vaid, Thomas P.; Yap, Glenn P. A.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2401 - 2404
• a: 11.27 ± 0.003 Å
• b: 12.232 ± 0.002 Å
• c: 14.711 ± 0.004 Å
• α: 79.995 ± 0.014°
• β: 85.859 ± 0.019°
• γ: 69.207 ± 0.017°
• Cell volume: 1866.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No