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Information card for entry 7003274
Preview
| Coordinates | 7003274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H88 O16 Ti2 |
|---|---|
| Calculated formula | C80 H88 O16 Ti2 |
| SMILES | [Ti]1(Oc2cccc3c2OC(C3)(C)C)(Oc2cccc3c2OC(C3)(C)C)([O]([Ti]([O]1c1cccc2c1OC(C2)(C)C)(Oc1cccc2c1OC(C2)(C)C)(Oc1cccc2c1OC(C2)(C)C)Oc1cccc2c1OC(C2)(C)C)c1cccc2c1OC(C)(C2)C)Oc1cccc2c1OC(C)(C)C2 |
| Title of publication | Titanium and zirconium benzofuranoxides. Crystal structures and catalytic properties |
| Authors of publication | Krauzy-Dziedzic, Katarzyna; Ejfler, Jolanta; Szafert, Sławomir; Sobota, Piotr |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 19 |
| Pages of publication | 2620 - 2626 |
| a | 12.1696 ± 0.0007 Å |
| b | 12.8552 ± 0.0006 Å |
| c | 13.004 ± 0.0007 Å |
| α | 73.92 ± 0.004° |
| β | 81.944 ± 0.004° |
| γ | 64.201 ± 0.005° |
| Cell volume | 1759.49 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
| 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. |
7003274.cif |
| 179736 | 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 7/00/32. |
7003274.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003274.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003274.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7003274.cif |
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