Information card for entry 4108450

Structure parameters

• Formula: C70 H42 Cl20 N6
• Calculated formula: C70 H42 Cl20 N6
• SMILES: c12[nH]c(cc2)C(=c2ccc([nH]2)=C(c2nc(cc2)=C(c2ccc(C(=c3ccc([nH]3)=C(c3nc(=C1c1c(Cl)cccc1Cl)cc3)c1c(cccc1Cl)Cl)c1c(cccc1Cl)Cl)[nH]2)c1c(cccc1Cl)Cl)c1c(cccc1Cl)Cl)c1c(cccc1Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(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: 16.445 ± 0.003 Å
• b: 15.46 ± 0.003 Å
• c: 14.672 ± 0.003 Å
• α: 90°
• β: 98.883 ± 0.003°
• γ: 90°
• Cell volume: 3685.5 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1221
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No