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Information card for entry 4121350
Preview
| Coordinates | 4121350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C81 H76 Ce Li3 N O11 S |
|---|---|
| Calculated formula | C81 H76 Ce Li3 N O11 S |
| SMILES | [Ce]12345([O]6c7ccc8ccccc8c7c7c8ccccc8ccc7[O]1[Li]([O]2c1ccc2ccccc2c1c1c2ccccc2ccc1[O]3[Li]([O]4c2c(c1c(cc2)cccc1)c1c2ccccc2ccc1[O]5[Li]6([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)N=C=S |
| Title of publication | Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework |
| Authors of publication | Jerome R. Robinson; Zachary Gordon; Corwin H. Booth; Patrick J. Carroll; Patrick J. Walsh; Eric J. Schelter |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 19016 - 19024 |
| a | 25.0846 ± 0.0012 Å |
| b | 11.535 ± 0.0005 Å |
| c | 28.3393 ± 0.0013 Å |
| α | 90° |
| β | 111.048 ± 0.002° |
| γ | 90° |
| Cell volume | 7652.9 ± 0.6 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.888 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121350.cif |
| 179015 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13. |
4121350.cif |
| 107554 | 2014-03-20 | cif/ Adding structures of 4121350 via cif-deposit CGI script. |
4121350.cif |
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Users of the data should acknowledge the original authors of the
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