Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4108448
Preview
Coordinates | 4108448.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C69.34 H43.38 Cl0.65 F12 N6 O1.35 |
---|---|
Calculated formula | C69.345 H43.38 Cl0.655 F12 N6 O1.345 |
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 | 13.877 ± 0.0014 Å |
b | 14.6082 ± 0.0014 Å |
c | 16.7087 ± 0.0017 Å |
α | 102.042 ± 0.002° |
β | 113.657 ± 0.002° |
γ | 105.822 ± 0.002° |
Cell volume | 2783.8 ± 0.5 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0969 |
Residual factor for significantly intense reflections | 0.0677 |
Weighted residual factors for significantly intense reflections | 0.1723 |
Weighted residual factors for all reflections included in the refinement | 0.1943 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4108448.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.