Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516180
Preview
| Coordinates | 1516180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | pyrene tetrachloro-o-benzoquinnone |
|---|---|
| Formula | C60 H30 Cl8 O4 |
| Calculated formula | C60 H30 Cl8 O4 |
| SMILES | c1cc2ccc3c4c2c(c1)ccc4ccc3.c1cc2ccc3c4c2c(c1)ccc4ccc3.c1cc2ccc3c4c2c(c1)ccc4ccc3.ClC1=C(Cl)C(=O)C(=O)C(=C1Cl)Cl.ClC1=C(Cl)C(=O)C(=O)C(=C1Cl)Cl |
| Title of publication | Electronic structures of intermolecular charge-transfer states in fast electron transfers with tetrathiafulvalene donor. Thermal and photoactivation of [2 + 4] cycloaddition to o-chloranil acceptor. |
| Authors of publication | Rosokha, S. V.; Dibrov, S. M.; Rosokha, T. Y.; Kochi, J. K. |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2006 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 914 - 924 |
| a | 8.3157 ± 0.0004 Å |
| b | 38.967 ± 0.0018 Å |
| c | 14.2436 ± 0.0006 Å |
| α | 90° |
| β | 91.718 ± 0.001° |
| γ | 90° |
| Cell volume | 4613.4 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516180.cif |
| 114164 | 2014-05-22 | cif/ Adding structures of 1516177, 1516178, 1516179, 1516180, 1516181, 1516182, 1516183, 1516184 via cif-deposit CGI script. |
1516180.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.