Information card for entry 4032907

Structure parameters

• Formula: C64 H38 F20 N8 O4
• Calculated formula: C64 H38 F20 N8 O4
• SMILES: c12c(c(c([nH]1)C(=c1ccc(n1)C(=c1ccc([nH]1)=C(c1ccc(n1)=C(c1c(c(c([nH]1)CC2)C(=O)OCC)C)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C)C(=O)OCC.N#CC.N#CC.C(#N)C
• 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: 22.5153 ± 0.0009 Å
• b: 8.3136 ± 0.0003 Å
• c: 32.1163 ± 0.0013 Å
• α: 90°
• β: 101.002 ± 0.0018°
• γ: 90°
• Cell volume: 5901.2 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1314
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No