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Information card for entry 4109518
Preview
| Coordinates | 4109518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H30 Cl2 Cu N4 O8 |
|---|---|
| Calculated formula | C33 H30 Cl2 Cu N4 O8 |
| Title of publication | Aromatic Hydroxylation Reactivity of a Mononuclear Cu(II)-Alkylperoxo Complex |
| Authors of publication | Atsushi Kunishita; Junji Teraoka; Joseph D. Scanlon; Takahiro Matsumoto; Masatatsu Suzuki; Christopher J. Cramer; Shinobu Itoh |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 7248 - 7249 |
| a | 23.675 ± 0.015 Å |
| b | 16.448 ± 0.01 Å |
| c | 17.832 ± 0.01 Å |
| α | 90° |
| β | 101.21 ± 0.03° |
| γ | 90° |
| Cell volume | 6811 ± 7 Å3 |
| Cell temperature | 296.1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109518.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4109518.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109518.cif |
| 58295 | 2012-05-28 | cif/ Adding structures of 4109518 via cif-deposit CGI script. |
4109518.cif |
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Users of the data should acknowledge the original authors of the
structural data.