Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515906
Preview
| Coordinates | 1515906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Chisholm1929 |
|---|---|
| Formula | C60 H52 Mo2 N6 O10 |
| Calculated formula | C60 H52 Mo2 N6 O10 |
| SMILES | C1=[N](c2ccc(cc2)OC)[Mo]234[Mo](N1c1ccc(cc1)OC)(N(C=[N]2c1ccc(cc1)OC)c1ccc(cc1)OC)(N(C=[N]3c1ccc(cc1)OC)c1ccc(cc1)OC)[O]=C(c1ccc2C(=O)c3ccccc3C(=O)c2c1)O4 |
| Title of publication | Molybdenum‒molybdenum quadruple bonds supported by 9,10-anthraquinone carboxylate ligands. Molecular, electronic, ground state and unusual photoexcited state properties |
| Authors of publication | Brown-Xu, Samantha E.; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Spilker, Thomas F.; Young, Philip J. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 2657 |
| a | 9.8 ± 0.0002 Å |
| b | 12.6442 ± 0.0002 Å |
| c | 23.2653 ± 0.0003 Å |
| α | 100.197 ± 0.001° |
| β | 100.351 ± 0.001° |
| γ | 100.798 ± 0.001° |
| Cell volume | 2718.72 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1515906.cif |
| 116144 | 2014-06-07 | cif/ Updating files of 1515906 Original log message: Adding full bibliography for 1515906.cif. |
1515906.cif |
| 112434 | 2014-05-01 | cif/ Adding structures of 1515906 via cif-deposit CGI script. |
1515906.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.