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Information card for entry 4341126
Preview
| Coordinates | 4341126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (DOPO)2Mo |
|---|---|
| Chemical name | Bis(2,4,6,8-tetra-tert-butyl-1,9-dioxophenoxazinato)molybdenum(VI) |
| Formula | C56 H76 Mo N2 O6 |
| Calculated formula | C56 H76 Mo N2 O6 |
| SMILES | [Mo]1234(N5c6c(O1)c(cc(c6Oc1c5c(O2)c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)N1c2c(O4)c(cc(c2Oc2c1c(O3)c(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Metal and Ligand Effects on Bonding in Group 6 Complexes of Redox-Active Amidodiphenoxides |
| Authors of publication | Ranis, Leila G.; Werellapatha, Kalpani; Pietrini, Nicholas J.; Bunker, Bruce A.; Brown, Seth N. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2014 |
| Pages of publication | 140923084651005 |
| a | 20.518 ± 0.002 Å |
| b | 19.86 ± 0.002 Å |
| c | 12.9284 ± 0.0014 Å |
| α | 90° |
| β | 90.849 ± 0.002° |
| γ | 90° |
| Cell volume | 5267.6 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1152 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
| 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. |
4341126.cif |
| 179514 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/11. |
4341126.cif |
| 124108 | 2014-09-23 | cif/ Adding structures of 4341124, 4341125, 4341126, 4341127, 4341128, 4341129 via cif-deposit CGI script. |
4341126.cif |
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