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Information card for entry 4316568
Preview
| Coordinates | 4316568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H56 B Cu F4 N4 |
|---|---|
| Calculated formula | C60 H56 B Cu F4 N4 |
| SMILES | C12C(c3c4c1cccc4ccc3)=[N]([Cu]1([N]=2c2c(cc(cc2C)C)C)[N](=C2C(c3cccc4cccc2c34)=[N]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[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 | 16.8876 ± 0.001 Å |
| b | 22.1696 ± 0.001 Å |
| c | 16.173 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6055 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 68 |
| Hermann-Mauguin space group symbol | C c c a :2 |
| Hall space group symbol | -C 2a 2ac |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1755 |
| Weighted residual factors for all reflections included in the refinement | 0.1917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4316568.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316568.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316568.cif |
| 9903 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4316568 via cif-deposit CGI script. |
4316568.cif |
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Users of the data should acknowledge the original authors of the
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