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Information card for entry 7011521
Preview
| Coordinates | 7011521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-{η^5^-Dicyclopentadienyl(chloro)titanium(IV))oxyphenyl}isocyanide pentacarbonylchromium(0) |
|---|---|
| Formula | C22 H14 Cl Cr N O6 Ti |
| Calculated formula | C22 H14 Cl Cr N O6 Ti |
| SMILES | [Ti]12345678(Cl)(Oc9c([N]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])cccc9)([cH]9[cH]1[cH]4[cH]7[cH]29)[cH]1[cH]6[cH]3[cH]5[cH]81 |
| Title of publication | Mono- and bi-dentate Group 6-coordinated and titanium-containing isocyanide ligands prepared from benzoxazole |
| Authors of publication | An, Jin; van Niekerk, Lizette; Esterhuysen, Catharine; Raubenheimer, Helgard G. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 11 |
| Pages of publication | 2386 |
| a | 25.7 ± 0.001 Å |
| b | 10.426 ± 0.001 Å |
| c | 16.804 ± 0.002 Å |
| α | 90° |
| β | 99.044 ± 0.002° |
| γ | 90° |
| Cell volume | 4446.6 ± 0.7 Å3 |
| Cell temperature | 176 ± 2 K |
| Ambient diffraction temperature | 176 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7011521.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011521.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011521.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011521.cif |
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