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Information card for entry 4108445
Preview
Coordinates | 4108445.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C86 H72 Cl12 N6 O5 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4108445.html
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