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Information card for entry 4078322
Preview
| Coordinates | 4078322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H32 Ag I N4 |
|---|---|
| Calculated formula | C26 H32 Ag I N4 |
| SMILES | C1(N(C=CN1C)c1c(cc(C)cc1C)C)=[Ag](I)=C1N(C=CN1c1c(cc(cc1C)C)C)C |
| Title of publication | Studies of Ligand Exchange in N-Heterocyclic Carbene Silver(I) Complexes |
| Authors of publication | Su, Haw-Lih; Pérez, Lisa M.; Lee, Sheng-Jui; Reibenspies, Joseph H.; Bazzi, Hassan S.; Bergbreiter, David E. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 10 |
| Pages of publication | 4063 |
| a | 11.201 ± 0.012 Å |
| b | 9.608 ± 0.011 Å |
| c | 16.174 ± 0.013 Å |
| α | 90° |
| β | 132.85 ± 0.05° |
| γ | 90° |
| Cell volume | 1276 ± 2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1106 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.1834 |
| Weighted residual factors for all reflections included in the refinement | 0.2425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078322.cif |
| 271475 | 2021-12-16 | cif/4: Fixing some Z values and formulae |
4078322.cif |
| 178672 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/83. |
4078322.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4078322.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078322.cif |
| 59897 | 2012-06-14 | cif/ Adding structures of 4078319, 4078320, 4078321, 4078322 via cif-deposit CGI script. |
4078322.cif |
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Users of the data should acknowledge the original authors of the
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