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Information card for entry 7709492
Preview
| Coordinates | 7709492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C99 H76 N16 O61 Ti15 |
|---|---|
| Calculated formula | C99 H76 N16 O61 Ti15 |
| SMILES | [Ti]1234([O]5[Ti]67([O]8[Ti]9%10%11([O]%12[Ti]%13%14([O]%15[Ti]%16%17%18([O]1[Ti]58%12%15([O]=CO%17)O[Ti]158%12%15[O]%17[Ti]%19%20(O2)([O]%12[Ti]2(O%16)([O]8[Ti]8%12(O%13)([O]5[Ti]5(O9)([O]1[Ti]1%17(O6)([O]=CO%20)OC(=O)c6[n]1cccc6)(OC(=O)c1[n]5cccc1)[O]=CO8)OC(=O)c1[n]%12cccc1)(O[Ti]15(O[Ti]68(O%19)(OC(=O)c9[n]6cccc9)OC(=O)c6[n]8cccc6)(OC(=O)c6[n]1cccc6)OC(=O)c1[n]5cccc1)OC(=O)c1[n]2cccc1)[O]=CO%15)OC(=O)c1[n]%18cccc1)(O[Ti]12(O%10)(OC(=O)c5[n]1cccc5)OC(=O)c1[n]2cccc1)OC(=O)c1[n]%14cccc1)OC(=O)c1[n]%11cccc1)([O]=CO3)OC(=O)c1[n]7cccc1)OC(=O)c1[n]4cccc1.N(CC)CC |
| Title of publication | Syntheses, structures and ligand binding modes of titanium-oxide complexes of 2-picolinate |
| Authors of publication | Gao, Chang; Liu, Caiyun; Said, Amir; Niu, Huihui; Wang, Dexin; Wang, Guo; Tung, Chen-Ho; Wang, Yifeng |
| Journal of publication | Dalton Transactions |
| Year of publication | 2022 |
| a | 15.9539 ± 0.0006 Å |
| b | 17.4707 ± 0.0009 Å |
| c | 29.0128 ± 0.0009 Å |
| α | 89.709 ± 0.003° |
| β | 80.24 ± 0.003° |
| γ | 81.263 ± 0.004° |
| Cell volume | 7875.3 ± 0.6 Å3 |
| Cell temperature | 172.99 ± 0.1 K |
| Ambient diffraction temperature | 172.99 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.159 |
| Residual factor for significantly intense reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.2232 |
| Weighted residual factors for all reflections included in the refinement | 0.2729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272980 (current) | 2022-02-16 | cif/ Adding structures of 7709487, 7709488, 7709489, 7709490, 7709491, 7709492 via cif-deposit CGI script. |
7709492.cif |
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Users of the data should acknowledge the original authors of the
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