Information card for entry 4029613

Structure parameters

• Chemical name: 5,5-diphenyl-10,15,20-tris(pentafluorophenyl)phlorin
• Formula: C55 H26 F15 N5
• Calculated formula: C55 H26 F15 N5
• SMILES: c1(c(c(c(F)c(c1F)F)F)F)C1=c2[nH]c(=C(c3[nH]c(C(c4ccccc4)(c4[nH]c(cc4)C(=c4nc1cc4)c1c(c(c(c(c1F)F)F)F)F)c1ccccc1)cc3)c1c(c(c(c(c1F)F)F)F)F)cc2.c1ccccn1
• Title of publication: Phlorins Bearing Different Substituents at the sp(3)-Hybridized Meso-Position.
• Authors of publication: Bruce, Alexandra M.; Weyburne, Emily S.; Engle, James T.; Ziegler, Christopher J.; Geier, 3rd, G Richard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5664 - 5672
• a: 8.3212 ± 0.0009 Å
• b: 14.29 ± 0.0015 Å
• c: 24.645 ± 0.003 Å
• α: 103.203 ± 0.007°
• β: 95.918 ± 0.007°
• γ: 103.877 ± 0.005°
• Cell volume: 2730.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2484
• Goodness-of-fit parameter for all reflections included in the refinement: 2.237
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No