Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4102008
Preview
| Coordinates | 4102008.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104 H28 F64 N8 O16 |
|---|---|
| Calculated formula | C104 H28 F64 N8 O16 |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)C1=c2[nH]c(=C(c3c(F)c(F)c(F)c(F)c3F)c3[nH+]c(=C(c4c(F)c(F)c(F)c(F)c4F)c4[nH]c(C(=c5nc(cc5)C(c5c(F)c(F)c(F)c(F)c5F)=c5nc(cc5)C(c5c(F)c(F)c(F)c(F)c5F)=c5[nH]c(cc5)=C(c5[nH+]c(cc5)=C(c5[nH]c1cc5)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)cc4)cc3)cc2.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O |
| Title of publication | Protonated [4n]π and [4n+2]π Octaphyrins Choose Their Möbius/Hückel Aromatic Topology |
| Authors of publication | Jong Min Lim; Jae-Yoon Shin; Yasuo Tanaka; Shohei Saito; Atsuhiro Osuka; Dongho Kim |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 3105 - 3114 |
| a | 30.357 ± 0.002 Å |
| b | 22.0294 ± 0.0016 Å |
| c | 38.924 ± 0.004 Å |
| α | 90° |
| β | 104.353 ± 0.002° |
| γ | 90° |
| Cell volume | 25218 ± 4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.139 |
| Residual factor for significantly intense reflections | 0.0939 |
| Weighted residual factors for significantly intense reflections | 0.2698 |
| Weighted residual factors for all reflections included in the refinement | 0.2905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178766 (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 4/10/20. |
4102008.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4102008.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102008.cif |
| 24827 | 2011-09-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4102008 via cif-deposit CGI script. |
4102008.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.