Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511605
Preview
| Coordinates | 4511605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H41 N4 O7 Tl |
|---|---|
| Calculated formula | C52 H41 N4 O7 Tl |
| SMILES | [Tl]1(OC(=O)C(O)(c2ccccc2)c2ccccc2)([OH2])[n]2cccc3ccc4ccc[n]1c4c23.O=C(O)C(O)(c1ccccc1)c1ccccc1.n1cccc2ccc3cccnc3c12 |
| Title of publication | Structure Lattice-Dimensionality and Spectroscopic Property Correlations in Novel Binary and Ternary Materials of Group 13 Elements with α-Hydroxycarboxylic Benzilic Acid and Phenanthroline |
| Authors of publication | Halevas, E.; Hatzidimitriou, A.; Bertmer, M.; Vangelis, A. A.; Antzara, A.; Mateescu, C.; Salifoglou, A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 4041 |
| a | 6.9037 ± 0.0002 Å |
| b | 19.0744 ± 0.0005 Å |
| c | 31.8889 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4199.3 ± 0.2 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for all reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4511605.cif |
| 122835 | 2014-09-06 | cif/ Updating files of 4511601, 4511602, 4511603, 4511604, 4511605, 4511606, 4511607 Original log message: Adding full bibliography for 4511601--4511607.cif. |
4511605.cif |
| 119914 | 2014-07-10 | cif/ Adding structures of 4511605 via cif-deposit CGI script. |
4511605.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.