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Information card for entry 4112082
Preview
| Coordinates | 4112082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H52 Mo2 O10 |
|---|---|
| Calculated formula | C68 H52 Mo2 O10 |
| Title of publication | Observation of 1MLCT and 3MLCT Excited States in Quadruply Bonded Mo2 and W2 Complexes |
| Authors of publication | Matthew J. Byrnes; Malcolm H. Chisholm; Judith A. Gallucci; Yao Liu; Ramkrishna Ramnauth; Claudia Turro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 17343 - 17352 |
| a | 22.784 ± 0.002 Å |
| b | 22.806 ± 0.002 Å |
| c | 10.395 ± 0.001 Å |
| α | 90° |
| β | 95.199 ± 0.004° |
| γ | 90° |
| Cell volume | 5379.1 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for all reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections | 1.015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112082.cif |
| 178891 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20. |
4112082.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112082.cif |
| 63702 | 2012-08-06 | cif/ Adding structures of 4112082 via cif-deposit CGI script. |
4112082.cif |
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Users of the data should acknowledge the original authors of the
structural data.