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Information card for entry 4324174
Preview
| Coordinates | 4324174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 Cu2 N4 O14 P4 |
|---|---|
| Calculated formula | C20 H20 Cu2 N4 O14 P4 |
| SMILES | c1cccc2c3cccc[n]3[Cu]34([n]12)[O]=P(O[Cu]12([n]5ccccc5c5cccc[n]15)[O]=P(O4)(O)OP(=O)(O2)O)(O)OP(=O)(O3)O |
| Title of publication | Pyrophosphate-Mediated Magnetic Interactions in Cu(II) Coordination Complexes |
| Authors of publication | Nadia Marino; Oluwatayo. F. Ikotun; Miguel Julve; Francesc Lloret; Juan Cano; Robert P. Doyle |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 378 - 389 |
| a | 8.7298 ± 0.0009 Å |
| b | 9.0086 ± 0.0009 Å |
| c | 10.0823 ± 0.001 Å |
| α | 110.133 ± 0.002° |
| β | 110.318 ± 0.002° |
| γ | 98.579 ± 0.002° |
| Cell volume | 664.83 ± 0.12 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
4324174.cif |
| 179344 | 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 4/32/41. |
4324174.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324174.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4324174.cif |
| 24465 | 2011-08-23 | ../uploads/cif-deposit/cod/cif Adding structures of 4324174 via cif-deposit CGI script. |
4324174.cif |
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