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Information card for entry 4337564
Preview
| Coordinates | 4337564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H49 Mo2 N7 O8 |
|---|---|
| Calculated formula | C53 H49 Mo2 N7 O8 |
| SMILES | C1(c2ccc(cc2)C#N)=[O][Mo]234[Mo](N(C=[N]2c2ccc(cc2)OC)c2ccc(cc2)OC)(N(C=[N]3c2ccc(cc2)OC)c2ccc(cc2)OC)(N(C=[N]4c2ccc(cc2)OC)c2ccc(cc2)OC)O1 |
| Title of publication | Mo2 paddlewheel complexes functionalized with a single MLCT, S1 infrared-active carboxylate reporter ligand: preparation and studies of ground and photoexcited states. |
| 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 | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 1 |
| Pages of publication | 637 - 644 |
| a | 12.1242 ± 0.0001 Å |
| b | 12.6939 ± 0.0001 Å |
| c | 18.6708 ± 0.0002 Å |
| α | 109.595 ± 0.0005° |
| β | 93.161 ± 0.0005° |
| γ | 112.991 ± 0.0005° |
| Cell volume | 2433.98 ± 0.04 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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 |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4337564.cif |
| 296814 | 2024-12-10 | Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries. |
4337564.cif |
| 179478 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/75. |
4337564.cif |
| 106465 | 2014-03-15 | cif/ Adding structures of 4337564 via cif-deposit CGI script. |
4337564.cif |
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Users of the data should acknowledge the original authors of the
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