Information card for entry 4108444

Structure parameters

• Formula: C66 H26 F18 N6
• Calculated formula: C66 H26 F18 N6
• SMILES: Fc1c(C2=c3[nH]c(cc3)=C(c3nc(=C(c4nc(=C(c5[nH]c(C(=c6nc(C(=c7nc2cc7)c2c(F)cc(F)cc2F)cc6)c2c(F)cc(F)cc2F)cc5)c2c(F)cc(F)cc2F)cc4)c2c(F)cc(F)cc2F)cc3)c2c(F)cc(F)cc2F)c(F)cc(F)c1
• Title of publication: Unambiguous Identification of Möbius Aromaticity for meso-Aryl-Substituted [28]Hexaphyrins(1.1.1.1.1.1)
• Authors of publication: Jeyaraman Sankar; Shigeki Mori; Shohei Saito; Harapriya Rath; Masaaki Suzuki; Yasuhide Inokuma; Hiroshi Shinokubo; Kil Suk Kim; Zin Seok Yoon; Jae-Yoon Shin; Jong Min Lim; Yoichi Matsuzaki; Osamu Matsushita; Atsuya Muranaka; Nagao Kobayashi; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13568 - 13579
• a: 13.07 ± 0.002 Å
• b: 20.164 ± 0.004 Å
• c: 20.938 ± 0.004 Å
• α: 90°
• β: 106.521 ± 0.007°
• γ: 90°
• Cell volume: 5290.3 ± 1.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No