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Information card for entry 7006186
Preview
| Coordinates | 7006186.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C106 H237 N7 O38 Ti2 W10 |
|---|---|
| Calculated formula | C106 H237 N7 O38 Ti2 W10 |
| SMILES | [Ti]1234(OC(C)(C)C)O[W]567(=O)O[W]89(=O)(O1)O[W]1%10(=O)(O2)O[W]2(=O)(O3)(O5)O[W](=O)(O8)(O1)(O6)[O]479%102.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC |
| Title of publication | Non-aqueous synthetic methodology for TiW(5) polyoxometalates: protonolysis of [(MeO)TiW(5)O(18)](3-) with alcohols, water and phenols. |
| Authors of publication | Errington, R. John; Petkar, Sagar S.; Middleton, Paul S.; McFarlane, William; Clegg, William; Coxall, Robert A.; Harrington, Ross W. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 44 |
| Pages of publication | 5211 - 5222 |
| a | 24.94 ± 0.002 Å |
| b | 33.629 ± 0.003 Å |
| c | 16.9514 ± 0.0015 Å |
| α | 90° |
| β | 90.555 ± 0.002° |
| γ | 90° |
| Cell volume | 14217 ± 2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1316 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| 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. |
7006186.cif |
| 179765 | 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 7/00/61. |
7006186.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006186.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006186.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7006186.cif |
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