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Information card for entry 2238911
Preview
| Coordinates | 2238911.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-μ-oxido-bis({2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}titanium(IV)) chloroform disolvate |
|---|---|
| Formula | C34 H34 Cl6 N4 O6 Ti2 |
| Calculated formula | C34 H34 Cl6 N4 O6 Ti2 |
| SMILES | C(Cl)(Cl)Cl.O1c2ccccc2C=[N]2[Ti]341(Oc1ccccc1C[NH]3CC2)O[Ti]123([N](=Cc5c(O2)cccc5)CC[NH]1Cc1c(O3)cccc1)O4.C(Cl)(Cl)Cl |
| Title of publication | Di-μ-oxido-bis({2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}titanium(IV)) chloroform disolvate |
| Authors of publication | Zaitsev, Kirill V.; Karlov, Sergey S.; Piskun, Yulia A.; Vasilenko, Irina V.; Churakov, Andrei V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | m635 - m636 |
| a | 10.237 ± 0.003 Å |
| b | 10.356 ± 0.003 Å |
| c | 10.936 ± 0.003 Å |
| α | 117.075 ± 0.004° |
| β | 93.113 ± 0.004° |
| γ | 110.463 ± 0.004° |
| Cell volume | 935 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238911.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238911.cif |
| 92310 | 2014-01-12 | cif/ Adding structures of 2238911 via cif-deposit CGI script. |
2238911.cif |
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Users of the data should acknowledge the original authors of the
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