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Information card for entry 1514710
Preview
| Coordinates | 1514710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Chisholm 1892 |
|---|---|
| Formula | C88 H100 Mo2 N4 O11 |
| Calculated formula | C88 H100 Mo2 N4 O11 |
| SMILES | [Mo]1234[Mo]([O]=C(O2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)([O]=C(/C(=C/c2ccc(N(c5ccccc5)c5ccccc5)cc2)C#N)O3)(OC(/C(=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)C#N)=[O]1)OC(=[O]4)c1c(cc(cc1C(C)C)C(C)C)C(C)C.O1CCCC1.O1CCCC1.O1CCCC1 |
| 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 | 12.843 ± 0.003 Å |
| b | 16.816 ± 0.003 Å |
| c | 21.696 ± 0.004 Å |
| α | 74.31 ± 0.03° |
| β | 76.48 ± 0.03° |
| γ | 72.72 ± 0.03° |
| Cell volume | 4247 ± 1.7 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 | 0.0998 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1544 |
| Weighted residual factors for all reflections included in the refinement | 0.1682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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 |
|---|---|---|---|
| 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. |
1514710.cif |
| 215051 | 2019-05-13 | cif/1 Fixing Z values and formulae |
1514710.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. |
1514710.cif |
| 110232 | 2014-04-18 | cif/ Adding structures of 1514709, 1514710 via cif-deposit CGI script. |
1514710.cif |
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