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Information card for entry 7041525
Preview
| Coordinates | 7041525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H124 Fe2 K2 N6 Si4 |
|---|---|
| Calculated formula | C80 H124 Fe2 K2 N6 Si4 |
| SMILES | C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]12345[c]6([cH]1[cH]4[cH]5[cH]2[cH]36)C.C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]12345[c]6([cH]1[cH]4[cH]5[cH]2[cH]36)C.[K]1[N]([Si](C)(C)C)([Si](C)(C)C)[K][N]1([Si](C)(C)C)[Si](C)(C)C |
| Title of publication | Heteroleptic, two-coordinate [M(NHC){N(SiMe3)2}] (M = Co, Fe) complexes: synthesis, reactivity and magnetism rationalized by an unexpected metal oxidation state. |
| Authors of publication | Danopoulos, Andreas A.; Braunstein, Pierre; Monakhov, Kirill Yu; van Leusen, Jan; Kögerler, Paul; Clémancey, Martin; Latour, Jean-Marc; Benayad, Anass; Tromp, Moniek; Rezabal, Elixabete; Frison, Gilles |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 4 |
| Pages of publication | 1163 - 1171 |
| a | 11.0494 ± 0.0005 Å |
| b | 14.3909 ± 0.0007 Å |
| c | 28.2527 ± 0.0013 Å |
| α | 90° |
| β | 108.87 ± 0.002° |
| γ | 90° |
| Cell volume | 4251 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1185 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.1773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7041525.cif |
| 191603 | 2017-02-04 | cif/ Updating files of 7041522, 7041523, 7041524, 7041525 Original log message: Adding full bibliography for 7041522--7041525.cif. |
7041525.cif |
| 189319 | 2016-12-22 | cif/ Adding structures of 7041522, 7041523, 7041524, 7041525 via cif-deposit CGI script. |
7041525.cif |
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