Information card for entry 4029612

Structure parameters

• Chemical name: 5,5-dimethyl-10,15,20-tris(pentafluorophenyl)phlorin
• Formula: C40 H17 F15 N4
• Calculated formula: C40 H17 F15 N4
• SMILES: c12C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c([nH]2)cc1)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[nH]3)(C)C
• 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: 9.5063 ± 0.0008 Å
• b: 15.9513 ± 0.0014 Å
• c: 26.92 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4082.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.451
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No