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Information card for entry 7009542
Preview
| Coordinates | 7009542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H100 O30 Ta8 |
|---|---|
| Calculated formula | C40 H100 O30 Ta8 |
| SMILES | C(C)[O]1[Ta]234([O]5[Ta]61(O[Ta]1(O3)(OCC)(O[Ta]378([O]9[Ta]([O]3CC)(O[Ta](O2)(O7)(OCC)(O[Ta]5([O]6CC)(OCC)(OCC)[O]4CC)OCC)(OCC)(OCC)[O](CC)[Ta]9(OCC)(OCC)([O]8CC)O1)OCC)OCC)(OCC)OCC)OCC |
| Title of publication | Polynuclear tantalum oxoalkoxides. Crystal structures of [Ta8O10(OEt)20], [Ta7O9(OPri)17] and [Ta5O7(OBut)11]·C6H5Me |
| Authors of publication | Isaac Abrahams; Donald C. Bradley; Halina Chudzynska; Majid Motevalli; Paul O'Shaughnessy |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2000 |
| Journal issue | 16 |
| Pages of publication | 2685 - 2691 |
| a | 16.956 ± 0.002 Å |
| b | 14.131 ± 0.001 Å |
| c | 14.927 ± 0.002 Å |
| α | 90° |
| β | 90.09 ± 0.01° |
| γ | 90° |
| Cell volume | 3576.6 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.115 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1799 |
| Weighted residual factors for all reflections included in the refinement | 0.2045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7009542.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7009542.cif |
| 179799 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/95. |
7009542.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009542.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009542.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009542.cif |
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Users of the data should acknowledge the original authors of the
structural data.