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Information card for entry 1514709
Preview
| Coordinates | 1514709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Chisholm 1904 |
|---|---|
| Formula | C92 H96 Mo2 N4 O10 S2 |
| Calculated formula | C92 H96 Mo2 N4 O10 S2 |
| Title of publication | MM quadruple bonds supported by cyanoacrylate ligands. Extending photon harvesting into the near infrared and studies of the MLCT states |
| Authors of publication | Brown-Xu, Samantha E.; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Naseri, Vesal; Spilker, Thomas F. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 2105 |
| a | 12.6203 ± 0.0002 Å |
| b | 13.1151 ± 0.0002 Å |
| c | 13.4075 ± 0.0002 Å |
| α | 81.395 ± 0.001° |
| β | 89.382 ± 0.001° |
| γ | 84.039 ± 0.001° |
| Cell volume | 2182.29 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514709.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514709.cif |
| 110232 | 2014-04-18 | cif/ Adding structures of 1514709, 1514710 via cif-deposit CGI script. |
1514709.cif |
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Users of the data should acknowledge the original authors of the
structural data.