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Information card for entry 4312794
Preview
| Coordinates | 4312794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Cu(I)(dmp)2]BF4 |
|---|---|
| Chemical name | bis-(2,9-dimethyl-1,10-phenanthroline)copper(I) tetrafluoroborate |
| Formula | C28 H24 B Cu F4 N4 |
| Calculated formula | C28 H24 B Cu F4 N4 |
| SMILES | [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.[B](F)(F)(F)[F-] |
| Title of publication | Solid-State Structure Dependence of the Molecular Distortion and Spectroscopic Properties of the Cu(I) Bis(2,9-dimethyl-1,10-phenanthroline) Ion |
| Authors of publication | Andrey Yu. Kovalevsky; Milan Gembicky; Irina V. Novozhilova; Philip Coppens |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 8794 - 8802 |
| a | 11.7315 ± 0.0002 Å |
| b | 12.099 ± 0.0002 Å |
| c | 18.0211 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2557.9 ± 0.07 Å3 |
| Cell temperature | 90 ± 1 K |
| Ambient diffraction temperature | 90 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| 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. |
4312794.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. |
4312794.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312794.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312794.cif |
| 11788 | 2011-02-22 | cif/4/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script. |
4312794.cif |
| 5857 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4312794 via cif-deposit CGI script. |
4312794.cif |
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