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Information card for entry 4066007
Preview
| Coordinates | 4066007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H76 Br2 Cu6 N4 P4 Si4 |
|---|---|
| Calculated formula | C62 H76 Br2 Cu6 N4 P4 Si4 |
| SMILES | [Br]1[Cu]234[Cu]5678[Cu]9%10%11%12[Cu]%13%14%15[Br][Cu]36%10%14([Cu]1259%13[C@]%12(P(=[N]%15[Si](C)(C)C)(c1ccccc1)c1ccccc1)P(=[N]7[Si](C)(C)C)(c1ccccc1)c1ccccc1)[C@]8(P(=[N]4[Si](C)(C)C)(c1ccccc1)c1ccccc1)P(=[N]%11[Si](C)(C)C)(c1ccccc1)c1ccccc1 |
| Title of publication | Rare, Hexatomic, Boat-Shaped, Cross-Linked Bis(iminodiphenylphosphorano)methanediide Pincer Carbon Bridged Photoluminescent Copper Clusters Capped with Methyl or Halide Bridges |
| Authors of publication | Ma, Guibin; Ferguson, Michael J.; McDonald, Robert; Cavell, Ronald G. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 19 |
| Pages of publication | 4251 |
| a | 16.0037 ± 0.0009 Å |
| b | 19.4167 ± 0.0011 Å |
| c | 22.5945 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7021 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4066007.cif |
| 178504 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/60. |
4066007.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066007.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066007.cif |
| 33749 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066005, 4066006, 4066007, 4066008, 4066009, 4066010 via cif-deposit CGI script. |
4066007.cif |
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Users of the data should acknowledge the original authors of the
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