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Information card for entry 4108444
Preview
Coordinates | 4108444.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4108444.html
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Users of the data should acknowledge the original authors of the
structural data.