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Information card for entry 4125466
Preview
| Coordinates | 4125466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C65.5 H60 B F24 Mo N3 O P2 |
|---|---|
| Calculated formula | C65.5 H60 B F24 Mo N3 O P2 |
| Title of publication | Ammonia Oxidation by Abstraction of Three Hydrogen Atoms from a Mo-NH3 Complex. |
| Authors of publication | Bhattacharya, Papri; Heiden, Zachariah M.; Wiedner, Eric S.; Raugei, Simone; Piro, Nicholas A.; Kassel, W. Scott; Bullock, R. Morris; Mock, Michael T. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 8 |
| Pages of publication | 2916 - 2919 |
| a | 13.1536 ± 0.0009 Å |
| b | 13.9867 ± 0.0009 Å |
| c | 19.6553 ± 0.0011 Å |
| α | 103.578 ± 0.0018° |
| β | 107.187 ± 0.0019° |
| γ | 95.011 ± 0.002° |
| Cell volume | 3309.9 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4125466.cif |
| 193476 | 2017-03-04 | cif/ Updating files of 4125466, 4125467 Original log message: Adding full bibliography for 4125466--4125467.cif. |
4125466.cif |
| 192534 | 2017-03-01 | cif/ Adding structures of 4125466 via cif-deposit CGI script. |
4125466.cif |
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Users of the data should acknowledge the original authors of the
structural data.