Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4327605
Preview
| Coordinates | 4327605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H48 N8 O21 Tm2 |
|---|---|
| Calculated formula | C42 H48 N8 O21 Tm2 |
| SMILES | C1c2cccc3C(=O)O[Tm]4567([n]23)([OH2])[n]2c(CN1Cc1[n]4c(ccc1)C(=O)O7)cccc2C(=O)[O]5[Tm]12345([n]7c(CN(Cc8[n]1c(ccc8)C(=O)[O]64)Cc1[n]2c(ccc1)C(=O)O5)cccc7C(=O)O3)[OH2].O.O.O.O.O.O.O |
| Title of publication | Solid-State and Solution Properties of the Lanthanide Complexes of a New Heptadentate Tripodal Ligand: A Route to Gadolinium Complexes with an Improved Relaxation Efficiency |
| Authors of publication | Yann Bretonnière; Marinella Mazzanti; Jacques Pécaut; Frank A. Dunand; André E. Merbach |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 6737 - 6745 |
| a | 12.8585 ± 0.0007 Å |
| b | 15.4897 ± 0.0008 Å |
| c | 23.3167 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4644.1 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327605.cif |
| 179379 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76. |
4327605.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327605.cif |
| 61427 | 2012-07-04 | cif/ Adding structures of 4327605 via cif-deposit CGI script. |
4327605.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.