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Information card for entry 4342922
Preview
| Coordinates | 4342922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H64 Cr N5 P5 |
|---|---|
| Calculated formula | C51 H64 Cr N5 P5 |
| SMILES | [Cr]123([N]#N)([P]4(c5ccccc5)CN(Cc5ccccc5)C[P]1(c1ccccc1)CN(Cc1ccccc1)C[P]2(c1ccccc1)CN(Cc1ccccc1)C4)[P](C)(C)CC[P]3(C)C |
| Title of publication | Protonation studies of a mono-dinitrogen complex of chromium supported by a 12-membered phosphorus macrocycle containing pendant amines. |
| Authors of publication | Mock, Michael T.; Pierpont, Aaron W.; Egbert, Jonathan D.; O'Hagan, Molly; Chen, Shentan; Bullock, R. Morris; Dougherty, William G.; Kassel, W. Scott; Rousseau, Roger |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 10 |
| Pages of publication | 4827 - 4839 |
| a | 10.8527 ± 0.0008 Å |
| b | 18.5104 ± 0.0014 Å |
| c | 12.0859 ± 0.0008 Å |
| α | 90° |
| β | 91.912 ± 0.005° |
| γ | 90° |
| Cell volume | 2426.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4342922.cif |
| 138114 | 2015-06-05 | cif/ Updating files of 4342922 Original log message: Adding full bibliography for 4342922.cif. |
4342922.cif |
| 136737 | 2015-05-18 | cif/ Adding structures of 4342922 via cif-deposit CGI script. |
4342922.cif |
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Users of the data should acknowledge the original authors of the
structural data.