Information card for entry 4029614

Structure parameters

• Chemical name: 5-methyl-5-phenyl-10,15,20-tris(pentafluorophenyl)phlorin
• Formula: C45 H19 F15 N4
• Calculated formula: C45 H19 F15 N4
• SMILES: Fc1c(F)c(F)c(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(c6[nH]c2cc6)(C)c2ccccc2)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c1F
• 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: 27.4367 ± 0.0011 Å
• b: 8.4546 ± 0.0004 Å
• c: 43.997 ± 0.0017 Å
• α: 90°
• β: 96.863 ± 0.003°
• γ: 90°
• Cell volume: 10132.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No