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Information card for entry 4110025
Preview
| Coordinates | 4110025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H88 N4 O6 Zr |
|---|---|
| Calculated formula | C60 H88 N4 O6 Zr |
| SMILES | [Zr]1234(OO1)(OO2)([N](=CC=[N]3c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)[N](=CC=[N]4c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1 |
| Title of publication | Multi-electron Activation of Dioxygen on Zirconium(IV) to Give an Unprecedented Bisperoxo Complex |
| Authors of publication | Corneliu Stanciu; Mary E. Jones; Phillip E. Fanwick; Mahdi M. Abu-Omar |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12400 - 12401 |
| a | 11.6553 ± 0.0002 Å |
| b | 22.845 ± 0.0005 Å |
| c | 21.8219 ± 0.0006 Å |
| α | 90° |
| β | 95.986 ± 0.004° |
| γ | 90° |
| Cell volume | 5778.7 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.12 |
| Residual factor for significantly intense reflections | 0.086 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MO-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4110025.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110025.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. |
4110025.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 |
4110025.cif |
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Users of the data should acknowledge the original authors of the
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