Information card for entry 4032908

Structure parameters

• Formula: C67 H47 F20 N5 O4.5
• Calculated formula: C67 H47 F20 N5 O4.5
• SMILES: c12c(c(c([C@@H](c3ccc([C@H](c4ccc([C@@H](c5ccc([C@H](c6c(c(c(/C=C/1)[nH]6)C(=O)OCC)C)c1c(c(c(c(c1F)F)F)F)F)[n]5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)[n]3)c1c(c(c(c(c1F)F)F)F)F)[nH]2)C)C(=O)OCC.c12c(c(c([C@H](c3ccc([C@@H](c4ccc([C@H](c5ccc([C@@H](c6c(c(c(/C=C/1)[nH]6)C(=O)OCC)C)c1c(c(c(c(c1F)F)F)F)F)[n]5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)[n]3)c1c(c(c(c(c1F)F)F)F)F)[nH]2)C)C(=O)OCC.CCCCCCCCC.CCCCCCCCC.O
• Title of publication: [24]Pentaphyrin(2.1.1.1.1): A Strongly Antiaromatic Pentaphyrin.
• Authors of publication: Yoneda, Tomoki; Hoshino, Tyuji; Neya, Saburo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10737 - 10741
• a: 15.9571 ± 0.0009 Å
• b: 18.4976 ± 0.0011 Å
• c: 21.6413 ± 0.0011 Å
• α: 80.425 ± 0.005°
• β: 84.18 ± 0.004°
• γ: 83.638 ± 0.005°
• Cell volume: 6237.6 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2358
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.3419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No