Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104466
Preview
| Coordinates | 4104466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H29 F29 N6 O |
|---|---|
| Calculated formula | C72 H29 F29 N6 O |
| SMILES | c12c3cc(C(=c4ccc(=C(c5ccc(C(=c6ccc(C(=c7ccc(=C(c8ccc(c1c1c(c(c(c(c1o3)F)F)F)F)[nH]8)c1c(c(c(c(c1F)F)F)F)F)[nH]7)c1c(c(c(c(c1F)F)F)F)F)n6)c1c(c(c(c(c1F)F)F)F)F)[nH]5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)n2.CCCCCC |
| Title of publication | Facile Formation of a Benzopyrane-Fused [28]Hexaphyrin That Exhibits Distinct Möbius Aromaticity |
| Authors of publication | Sumito Tokuji; Jae-Yoon Shin; Kil Suk Kim; Jong Min Lim; Katsuyuki Youfu; Shohei Saito; Dongho Kim; Atsuhiro Osuka |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 7240 - 7241 |
| a | 14.19 ± 0.03 Å |
| b | 14.83 ± 0.03 Å |
| c | 17.49 ± 0.04 Å |
| α | 71.79 ± 0.07° |
| β | 88.1 ± 0.09° |
| γ | 67.33 ± 0.09° |
| Cell volume | 3210 ± 12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1401 |
| Residual factor for significantly intense reflections | 0.1057 |
| Weighted residual factors for significantly intense reflections | 0.2693 |
| Weighted residual factors for all reflections included in the refinement | 0.3035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178790 (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 4/10/44. |
4104466.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104466.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104466.cif |
| 29490 | 2011-11-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4104466 via cif-deposit CGI script. |
4104466.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.