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Information card for entry 1550261
Preview
| Coordinates | 1550261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | car21 |
|---|---|
| Chemical name | car21 |
| Formula | C92 H168 Na O43 Ti8 |
| Calculated formula | C92 H168 Na O43 Ti8 |
| SMILES | [Ti]12345O[Ti]67(O[Ti]89(O[Ti]%10%11(O[Ti]%12%13(O[Ti]%14%15([O]%16[Ti]%17%18([O]%19[Ti]([O]1[Na]%16%19[O]1CCCC1)([O]=C(O%18)C(C)(C)C)(OC(=[O]%17)C(C)(C)C)([O]=C(O4)C(C)(C)C)OC(=[O]5)C(C)(C)C)([O]=C(O%14)C(C)(C)C)OC(=[O]%15)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC=[O]%13)([O]=C(O%10)C(C)(C)C)OC(=[O]%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]3)C(C)(C)C |
| Title of publication | Sodium-Coupled Electron Transfer Reactivity of Metal-Organic Frameworks Containing Titanium Clusters: The Importance of Cations in Redox Chemistry |
| Authors of publication | Saouma, Caroline T.; Tsou, Chih-Chin; Richard, Sarah; Ameloot, Rob; Vermoortele, Frederik; Smolders, Simon; Bueken, Bart; Valdez, Carolyn; DiPasquale, Antonio; Kaminsky, Werner; De Vos, Dirk; Mayer, James M. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 24.83 ± 0.004 Å |
| b | 16.876 ± 0.002 Å |
| c | 31.391 ± 0.004 Å |
| α | 90° |
| β | 98.121 ± 0.008° |
| γ | 90° |
| Cell volume | 13022 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1232 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Weighted residual factors for all reflections included in the refinement | 0.1827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212050 (current) | 2018-11-20 | cif/ Adding structures of 1550261, 1550262 via cif-deposit CGI script. |
1550261.cif |
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