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Information card for entry 7127901
Preview
| Coordinates | 7127901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C83 H137 Fe2 N10 O39 Ti11 |
|---|---|
| Calculated formula | C83 H137 Fe2 N10 O40 Ti11 |
| SMILES | [Fe]123456789[c]%10(C%11=[O][Ti]%12%13%14%15([O]%16[Ti]%17%18%19%20([O]=C(O[Ti]%21%22%23([O]%24[Ti]%25%26([O]%17%21)([O]%17[Ti]%21%27%24([O]%24[Ti]%28%29%30%17(O[N]%25=C(C(=[N]%26O%18)C)C)[O]=C([c]%17%18[Fe]%25%26%31%32%33%34%35([cH]%36[c]%25(C%25=[O][Ti]%37%38%39([O]%28[Ti]%28%40%24(O%25)([O]%37[Ti]([O]%38C(C)C)(O[N]%40=C(C(=[N]%28O%21)C)C)(OC(C)C)OC(C)C)OC(C)C)(OC(C)C)O[N]%39=C(C(=[N]%30O%29)C)C)[cH]%26[cH]%32[cH]%34%36)[cH]%17[cH]%33[cH]%35[cH]%18%31)O%27)[O]%22C(C)C)OC(C)C)O[N]%17=C(C(=[N]%18[Ti]%16%17(O%11)([O]%19%23)([O]%12[Ti]([O]%13C(C)C)(O%18)(OC(C)C)OC(C)C)OC(C)C)C)C)[c]%111[cH]2[cH]7[cH]8[cH]6%11)O[N]%20=C(C(=[N]%15O%14)C)C)OC(C)C)[cH]3[cH]5[cH]4[cH]9%10.OC(C)C |
| Title of publication | Accurate assembly of ferrocene-functionalized {Ti22Fc4} clusters with photocatalytic amine oxidation activity. |
| Authors of publication | Han, Er-Meng; Yu, Wei-Dong; Li, Lei-Jiao; Yi, Xiao-Yi; Yan, Jun; Liu, Chao |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 22 |
| Pages of publication | 2792 - 2795 |
| a | 21.8611 ± 0.0006 Å |
| b | 21.3692 ± 0.0005 Å |
| c | 25.6759 ± 0.0009 Å |
| α | 90° |
| β | 110.058 ± 0.003° |
| γ | 90° |
| Cell volume | 11267.1 ± 0.6 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.1018 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1689 |
| Weighted residual factors for all reflections included in the refinement | 0.1951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263619 (current) | 2021-04-05 | cif/ Updating files of 7127900, 7127901, 7127902 Original log message: Adding full bibliography for 7127900--7127902.cif. |
7127901.cif |
| 261778 | 2021-02-05 | cif/ Adding structures of 7127900, 7127901, 7127902 via cif-deposit CGI script. |
7127901.cif |
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Users of the data should acknowledge the original authors of the
structural data.