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Information card for entry 4317053
Preview
| Coordinates | 4317053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H56 B Br Cu2 N8 |
|---|---|
| Calculated formula | C60 H56 B Br Cu2 N8 |
| SMILES | [Br]([Cu]123[N](Cc4[n]1cccc4)(Cc1[n]3cccc1)Cc1[n]2cccc1)[Cu]123[N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Structural Comparison of Copper(I) and Copper(II) Complexes with Tris(2-pyridylmethyl)amine Ligand |
| Authors of publication | William T. Eckenhoff; Tomislav Pintauer |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 10617 - 10626 |
| a | 9.965 ± 0.0003 Å |
| b | 15.0762 ± 0.0004 Å |
| c | 33.9922 ± 0.0009 Å |
| α | 90° |
| β | 91.83° |
| γ | 90° |
| Cell volume | 5104.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0625 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
4317053.cif |
| 179250 | 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 4/31/70. |
4317053.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4317053.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317053.cif |
| 10565 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4317053 via cif-deposit CGI script. |
4317053.cif |
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