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Information card for entry 4133354
Preview
| Coordinates | 4133354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H116 S2 Th2 |
|---|---|
| Calculated formula | C68 H116 S2 Th2 |
| SMILES | [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Th]167892345([c]2([cH]8[c]7([cH]6[c]12C(C)(C)C)C(C)(C)C)C(C)(C)C)S[Th]12345678([c]%10([cH]4[c]3([cH]2[c]1%10C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]1([cH]5[c]6([cH]7[c]18C(C)(C)C)C(C)(C)C)C(C)(C)C)S9)C(C)(C)C)C(C)(C)C |
| Title of publication | A Base-Free Terminal Actinide Phosphinidene Metallocene: Synthesis, Structure, Reactivity, and Computational Studies. |
| Authors of publication | Zhang, Congcong; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 43 |
| Pages of publication | 14511 - 14525 |
| a | 21.8176 ± 0.0002 Å |
| b | 10.7827 ± 0.0001 Å |
| c | 27.5783 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6487.87 ± 0.11 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0489 |
| Weighted residual factors for all reflections included in the refinement | 0.0509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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 |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133354.cif |
| 243171 | 2019-11-26 | cif/ Adding structures of 4133350, 4133351, 4133352, 4133353, 4133354, 4133355, 4133356, 4133357, 4133358, 4133359, 4133360, 4133361, 4133362, 4133363, 4133364, 4133365 via cif-deposit CGI script. |
4133354.cif |
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Users of the data should acknowledge the original authors of the
structural data.