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Information card for entry 2240315
Preview
| Coordinates | 2240315.cif |
|---|---|
| Structure factors | 2240315.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [<i>N</i>,<i>N</i>'-Bis(2-oxidobenzyl-κ<i>O</i>)-<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl-κ<i>N</i>)ethylenediamine-κ^2^<i>N</i>,<i>N</i>'](nitrato-κ^2^<i>O</i>,<i>O</i>')terbium(III) |
|---|---|
| Formula | C28 H28 N5 O5 Tb |
| Calculated formula | C28 H28 N5 O5 Tb |
| SMILES | c1cccc2C[N]34CC[N]56[Tb]74([n]12)(Oc1c(C3)cccc1)(ON(=O)=[O]7)([n]1ccccc1C5)Oc1c(C6)cccc1 |
| Title of publication | Crystal structure of an eight-coordinate terbium(III) ion chelated by <i>N</i>,<i>N</i>'-bis(2-hydroxybenzyl)-<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl)ethylenediamine (bbpen^2{-^}) and nitrate |
| Authors of publication | Gregório, Thaiane; Rüdiger, André Luis; Nunes, Giovana G.; Soares, Jaísa F.; Hughes, David L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 65 - 68 |
| a | 8.5947 ± 0.0006 Å |
| b | 18.2401 ± 0.0017 Å |
| c | 16.9272 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2653.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0105 |
| Residual factor for significantly intense reflections | 0.0102 |
| Weighted residual factors for significantly intense reflections | 0.0265 |
| Weighted residual factors for all reflections included in the refinement | 0.0266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240315.cif 2240315.hkl |
| 181903 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240315.cif 2240315.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240315.cif 2240315.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240315.cif 2240315.hkl |
| 128747 | 2014-12-14 | cif/ hkl/ Adding structures of 2240315 via cif-deposit CGI script. |
2240315.cif 2240315.hkl |
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Users of the data should acknowledge the original authors of the
structural data.