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Information card for entry 4316570
Preview
| Coordinates | 4316570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H50 B Cl4 Cu F4 N4 |
|---|---|
| Calculated formula | C42 H50 B Cl4 Cu F4 N4 |
| SMILES | [Cu]1([N](=C2C(=[N]1c1c(cccc1C(C)C)C(C)C)c1c3c2cccc3ccc1)c1c(cccc1C(C)C)C(C)C)([N]#CC)[N]#CC.ClCCl.ClCCl.[B](F)(F)(F)[F-] |
| Title of publication | Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental |
| Authors of publication | Vitor Rosa; Carla I. M. Santos; Richard Welter; Gabriel Aullón; Carlos Lodeiro; Teresa Avilés |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 8699 - 8708 |
| a | 12.767 ± 0.0003 Å |
| b | 14.7 ± 0.0006 Å |
| c | 24.337 ± 0.0008 Å |
| α | 90° |
| β | 96.495 ± 0.0017° |
| γ | 90° |
| Cell volume | 4538.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.233 |
| Residual factor for significantly intense reflections | 0.1293 |
| Weighted residual factors for significantly intense reflections | 0.2981 |
| Weighted residual factors for all reflections included in the refinement | 0.3331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.25 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179245 (current) | 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 4/31/65. |
4316570.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316570.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316570.cif |
| 9907 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4316570 via cif-deposit CGI script. |
4316570.cif |
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Users of the data should acknowledge the original authors of the
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