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Information card for entry 1504496
Preview
| Coordinates | 1504496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H104 N21 Na O47 Pd2 |
|---|---|
| Calculated formula | C82 H104 N21 Na O47 Pd2 |
| SMILES | C1C[NH2][Pd]2([NH2]1)[n]1ccc(cc1)c1cc[n](cc1)C[n]1ccc(cc1)c1cc[n]([Pd]3([NH2]CC[NH2]3)[n]3ccc(cc3)c3cc[n](cc3)C[n]3ccc(c4cc[n]2cc4)cc3)cc1.O.[Na+]1([OH2])([OH2])(ON(=O)=O)(ON(=O)=O)(ON(=O)=[O]1)[OH]c1ccc(cc1)O.c1(ccc(O)cc1)O.c1(ccc(O)cc1)O.O.O.Oc1ccc(O)cc1.Oc1ccc(O)cc1.Oc1ccc(O)cc1.[O-]N(=O)=O.O=N(=O)[O-].[O-]N(=O)=O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.N(=O)(=O)[O-] |
| Title of publication | Self-assembly of 1:2 inclusion complexes between a metallocycle host and dihydroxyaromatic guests: a redox controlled complexation process. |
| Authors of publication | Blanco, Víctor; Chas, Marcos; Abella, Dolores; Pía, Elena; Platas-Iglesias, Carlos; Peinador, Carlos; Quintela, José M |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 3 |
| Pages of publication | 409 - 412 |
| a | 9.1583 ± 0.0005 Å |
| b | 16.1744 ± 0.0009 Å |
| c | 34.3536 ± 0.0018 Å |
| α | 94.131 ± 0.001° |
| β | 90.888 ± 0.001° |
| γ | 103.369 ± 0.001° |
| Cell volume | 4935.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.14 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1348 |
| Weighted residual factors for all reflections included in the refinement | 0.1639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282761 (current) | 2023-04-20 | cif/1 Fixing some Z values and formulae |
1504496.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504496.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504496.cif |
| 42114 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504496, 1504497 via cif-deposit CGI script. |
1504496.cif |
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