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Information card for entry 4110463
Preview
| Coordinates | 4110463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 04215 |
|---|---|
| Formula | C33 H42 N2 S |
| Calculated formula | C33 H42 N2 S |
| Title of publication | Effects of Thioether Substituents on the O2 Reactivity of β-Diketiminate-Cu(I) Complexes: Probing the Role of the Methionine Ligand in Copper Monooxygenases |
| Authors of publication | Nermeen W. Aboelella; Benjamin F. Gherman; Lyndal M. R. Hill; John T. York; Nicole Holm; Victor G. Young; Christopher J. Cramer; William B. Tolman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 3445 - 3458 |
| a | 8.7592 ± 0.001 Å |
| b | 11.9627 ± 0.0014 Å |
| c | 15.3124 ± 0.0018 Å |
| α | 103.245 ± 0.002° |
| β | 99.236 ± 0.002° |
| γ | 105.793 ± 0.002° |
| Cell volume | 1459.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110463.cif |
| 178875 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/04. |
4110463.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110463.cif |
| 59262 | 2012-06-05 | cif/ Adding structures of 4110463 via cif-deposit CGI script. |
4110463.cif |
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Users of the data should acknowledge the original authors of the
structural data.