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Information card for entry 7029150
Preview
| Coordinates | 7029150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (tBuClip)Mo2(O)(Cat)3 . 1.5 C6H6 |
|---|---|
| Chemical name | (4,4'-Di-tert-butylbiphenyl-2,2'-bis((2-oxy- 3,5-di-tert-butylphenyl)amido)-μ-bis(3,5-di-tert-butylcatecholato)- molybdenum(VI)-(3,5-di-tert-butylcatecholato)(oxo)molybdenum(VI) sesquibenzene solvate |
| Formula | C99 H133 Mo2 N2 O9 |
| Calculated formula | C99 H133 Mo2 N2 O9 |
| Title of publication | Mixed amidophenolate-catecholates of molybdenum(vi). |
| Authors of publication | Shekar, Sukesh; Brown, Seth N. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 9 |
| Pages of publication | 3601 - 3611 |
| a | 14.429 ± 0.003 Å |
| b | 14.825 ± 0.003 Å |
| c | 25.227 ± 0.005 Å |
| α | 90.224 ± 0.005° |
| β | 103.562 ± 0.005° |
| γ | 118.13 ± 0.005° |
| Cell volume | 4584.8 ± 1.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1146 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7029150.cif |
| 179997 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/91. |
7029150.cif |
| 105526 | 2014-03-12 | cif/ Adding structures of 7029149, 7029150, 7029151 via cif-deposit CGI script. |
7029150.cif |
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Users of the data should acknowledge the original authors of the
structural data.