Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4108447
Preview
| Coordinates | 4108447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H36 Cl6 F12 N6 |
|---|---|
| Calculated formula | C68 H36 Cl6 F12 N6 |
| SMILES | c12ccc(C(=c3ccc([nH]3)=C(c3c(F)cccc3F)c3nc(cc3)=C(c3ccc(C(=c4ccc([nH]4)=C(c4nc(cc4)=C2c2c(F)cccc2F)c2c(F)cccc2F)c2c(F)cccc2F)[nH]3)c2c(F)cccc2F)c2c(F)cccc2F)[nH]1.C(Cl)(Cl)Cl.C(Cl)(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 | 16.316 ± 0.012 Å |
| b | 14.472 ± 0.01 Å |
| c | 12.961 ± 0.01 Å |
| α | 90° |
| β | 106.751 ± 0.012° |
| γ | 90° |
| Cell volume | 2931 ± 4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1532 |
| Residual factor for significantly intense reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections included in the refinement | 0.1985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178830 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/84. |
4108447.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108447.cif |
| 56801 | 2012-05-15 | cif/ Adding structures of 4108447 via cif-deposit CGI script. |
4108447.cif |
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.