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Information card for entry 4312756
Preview
| Coordinates | 4312756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H24 Cu2 N18 O4 |
|---|---|
| Calculated formula | C32 H24 Cu2 N18 O4 |
| SMILES | [Cu]12([OH2])([n]3ccccc3c3[n]2c(c2[n]1cccc2)c1[n]2[Cu]([OH2])([n]4ccccc14)([n]1ccccc1c32)(N=C=NC#N)N=C=NC#N)(N=C=NC#N)N=C=NC#N.O.O |
| Title of publication | Crystal Structures and Magnetic Properties of 2,3,5,6-Tetrakis(2-pyridyl)pyrazine (tppz)-Containing Copper(II) Complexes |
| Authors of publication | José Carranza; Conor Brennan; Jorunn Sletten; Juan Modesto Clemente-Juan; Francesc Lloret; Miguel Julve |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 8716 - 8727 |
| a | 8.4621 ± 0.0008 Å |
| b | 40.687 ± 0.004 Å |
| c | 10.4565 ± 0.001 Å |
| α | 90° |
| β | 102.213 ± 0.002° |
| γ | 90° |
| Cell volume | 3518.7 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1409 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.17 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4312756.cif |
| 179166 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/27. |
4312756.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312756.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312756.cif |
| 5819 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4312756 via cif-deposit CGI script. |
4312756.cif |
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