Information card for entry 4108445

Structure parameters

• Formula: C86 H72 Cl12 N6 O5
• Calculated formula: C86 H72 Cl12 N6 O5
• SMILES: c12ccc(C(=c3ccc(n3)C(=c3nc(cc3)C(=c3ccc(=C(c4ccc(n4)=C(c4nc(cc4)=C2c2c(cccc2Cl)Cl)c2c(cccc2Cl)Cl)c2c(cccc2Cl)Cl)[nH]3)c2c(Cl)cccc2Cl)c2c(Cl)cccc2Cl)c2c(Cl)cccc2Cl)[nH]1.C1OCCC1.C1CCCO1.C1OCCC1.C1CCCO1.C1CCCO1
• 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: 29.855 ± 0.009 Å
• b: 13.058 ± 0.005 Å
• c: 21.941 ± 0.006 Å
• α: 90°
• β: 110.284 ± 0.008°
• γ: 90°
• Cell volume: 8023 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No