Information card for entry 4108447

Structure parameters

• Formula: C68 H36 Cl6 F12 N6
• Calculated formula: C68 H36 Cl6 F12 N6
• SMILES: c12ccc(C(=c3ccc([nH]3)=C(c3c(F)cccc3F)c3nc(cc3)=C(c3ccc(C(=c4ccc([nH]4)=C(c4nc(cc4)=C2c2c(F)cccc2F)c2c(F)cccc2F)c2c(F)cccc2F)[nH]3)c2c(F)cccc2F)c2c(F)cccc2F)[nH]1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 16.316 ± 0.012 Å
• b: 14.472 ± 0.01 Å
• c: 12.961 ± 0.01 Å
• α: 90°
• β: 106.751 ± 0.012°
• γ: 90°
• Cell volume: 2931 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.1532
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No