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Information card for entry 4110180
Preview
| Coordinates | 4110180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(L-mOMe)Cu(BF)] |
|---|---|
| Formula | C34 H35 Cu N2 O4 |
| Calculated formula | C34 H35 Cu N2 O4 |
| SMILES | [Cu]1([N](c2c(cccc2C(C)C)C(C)C)=C(c2[n]1c(ccc2)c1cccc(OC)c1)C)OC(=O)C(=O)c1ccccc1 |
| Title of publication | Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arenes |
| Authors of publication | Sungjun Hong; Stefan M. Huber; Laura Gagliardi; Christopher C. Cramer; William B. Tolman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 14190 - 14192 |
| a | 10.1018 ± 0.0011 Å |
| b | 11.7821 ± 0.0013 Å |
| c | 12.884 ± 0.0014 Å |
| α | 86.043 ± 0.002° |
| β | 73.753 ± 0.002° |
| γ | 88.886 ± 0.002° |
| Cell volume | 1468.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0644 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178872 (current) | 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 4/11/01. |
4110180.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110180.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110180.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110180.cif |
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Users of the data should acknowledge the original authors of the
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