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Information card for entry 1571012
Preview
| Coordinates | 1571012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H88 Fe2 N6 O Si3 Zn |
|---|---|
| Calculated formula | C52 H88 Fe2 N6 O Si3 Zn |
| SMILES | [Fe]123([Fe]456[N]1(c1c([N]25[Si](C)(C)C(C)(C)C)cccc1)[C@H]1C[C@@H]([N]4([Zn]24)c5c(N6[Si](C)(C(C)(C)C)C)cccc5)C[C@@H]([N]23c2ccccc2N4[Si](C)(C(C)(C)C)C)C1)[O]1CCCC1.C(C)CCCC.[Fe]123([Fe]456[N]1(c1c([N]25[Si](C)(C)C(C)(C)C)cccc1)[C@@H]1C[C@H]([N]4([Zn]24)c5c(N6[Si](C)(C(C)(C)C)C)cccc5)C[C@H]([N]23c2ccccc2N4[Si](C)(C(C)(C)C)C)C1)[O]1CCCC1.C(C)CCCC |
| Title of publication | Cluster dynamics of heterometallic trinuclear clusters during ligand substitution, redox chemistry, and group transfer processes. |
| Authors of publication | Juda, Cristin E.; Handford, Rex C.; Bartholomew, Amymarie K.; Powers, Tamara M.; Gu, Nina X.; Meyer, Elisabeth; Roth, Nikolaj; Chen, Yu-Sheng; Zheng, Shao-Liang; Betley, Theodore A. |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 21 |
| Pages of publication | 8242 - 8248 |
| a | 10.3835 ± 0.0018 Å |
| b | 18.015 ± 0.002 Å |
| c | 30.663 ± 0.007 Å |
| α | 90° |
| β | 91.703 ± 0.006° |
| γ | 90° |
| Cell volume | 5733.2 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1148 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.40659 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292936 (current) | 2024-07-05 | cif/ Updating files of 1571003, 1571004, 1571005, 1571006, 1571007, 1571008, 1571009, 1571010, 1571011, 1571012, 1571013, 1571014, 1571015 Original log message: Adding full bibliography for 1571003--1571015.cif. |
1571012.cif |
| 289830 | 2024-02-16 | cif/ Adding structures of 1571003, 1571004, 1571005, 1571006, 1571007, 1571008, 1571009, 1571010, 1571011, 1571012, 1571013, 1571014, 1571015 via cif-deposit CGI script. |
1571012.cif |
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Users of the data should acknowledge the original authors of the
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