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Information card for entry 7040381
Preview
| Coordinates | 7040381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H47 Mo N2 P5 |
|---|---|
| Calculated formula | C35 H47 Mo N2 P5 |
| SMILES | [Mo]123([N]#N)([P](CCC[PH]1CCC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C)(C)C[P]3(C)C |
| Title of publication | Molybdenum dinitrogen complexes facially coordinated by linear tridentate PEP ligands (E = N or P): impact of the central E donor in trans-position to N2. |
| Authors of publication | Hinrichsen, Svea; Schnoor, Ann-Christin; Grund, Katharina; Flöser, Benedikt; Schlimm, Alexander; Näther, Christian; Krahmer, Jan; Tuczek, Felix |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 37 |
| Pages of publication | 14801 - 14813 |
| a | 9.4524 ± 0.0002 Å |
| b | 18.9236 ± 0.0003 Å |
| c | 20.0445 ± 0.0004 Å |
| α | 90° |
| β | 93.24 ± 0.002° |
| γ | 90° |
| Cell volume | 3579.7 ± 0.12 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0358 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
7040381.cif |
| 187148 | 2016-10-08 | cif/ Updating files of 7040380, 7040381 Original log message: Adding full bibliography for 7040380--7040381.cif. |
7040381.cif |
| 185888 | 2016-08-19 | cif/ Adding structures of 7040380, 7040381 via cif-deposit CGI script. |
7040381.cif |
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Users of the data should acknowledge the original authors of the
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