Information card for entry 7229459

Structure parameters

• Chemical name: trans-5,15-bis(pentafluorophenyl)-10,20-bis(3,4-dimethoxyphenyl)porphyrin (P1)
• Formula: C50 H30 Cl6 F10 N4 O4
• Calculated formula: C50 H30 Cl6 F10 N4 O4
• SMILES: c12=C(c3[nH]c(C(=c4ccc(n4)C(=c4[nH]c(=C(c(n2)cc1)c1c(F)c(F)c(F)c(c1F)F)cc4)c1ccc(OC)c(OC)c1)c1c(c(F)c(F)c(c1F)F)F)cc3)c1ccc(OC)c(OC)c1.ClC(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis, crystallographic characterization and homogeneous catalytic activity of novel unsymmetric porphyrins
• Authors of publication: Antonangelo, A. R.; Westrup, K. C. M.; Burt, L. A.; Bezzu, C. Grazia; Malewschik, T.; Machado, G. S.; Nunes, F. S.; McKeown, N. B.; Nakagaki, S.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 80
• Pages of publication: 50610
• a: 13.948 ± 0.003 Å
• b: 15.6771 ± 0.0017 Å
• c: 11.2006 ± 0.0016 Å
• α: 90°
• β: 109.177 ± 0.018°
• γ: 90°
• Cell volume: 2313.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No