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Information card for entry 1518753
Preview
| Coordinates | 1518753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Me2NN]Cu(h2-ArFN=ArF) |
|---|---|
| Formula | C37 H31 Cu F12 N4 |
| Calculated formula | C37 H31 Cu F12 N4 |
| SMILES | [Cu]12(N(c3c(cccc3C)C)C(=CC(=[N]2c2c(C)cccc2C)C)C)[N](=[N]1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal‒ligand interactions |
| Authors of publication | Tomson, Neil C.; Williams, Kamille D.; Dai, Xuliang; Sproules, Stephen; DeBeer, Serena; Warren, Timothy H.; Wieghardt, Karl |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2474 |
| a | 12.1667 ± 0.0016 Å |
| b | 12.1867 ± 0.0016 Å |
| c | 13.5954 ± 0.0018 Å |
| α | 81.549 ± 0.002° |
| β | 77.873 ± 0.002° |
| γ | 65.444 ± 0.002° |
| Cell volume | 1788.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518753.cif |
| 134895 | 2015-04-06 | cif/ Updating files of 1518753, 1518754 Original log message: Adding full bibliography for 1518753--1518754.cif. |
1518753.cif |
| 132185 | 2015-02-21 | cif/ Adding structures of 1518753, 1518754 via cif-deposit CGI script. |
1518753.cif |
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Users of the data should acknowledge the original authors of the
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