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Information card for entry 7027696
Preview
| Coordinates | 7027696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H40 F18 N11 P3 Ru |
|---|---|
| Calculated formula | C28 H40 F18 N11 P3 Ru |
| SMILES | [Ru]([n]1ccccc1)([n]1cc2c3c(c1)ccc1c3c(cc2)c[n+](c1)C)([NH3])([NH3])([NH3])[NH3].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC |
| Title of publication | Tuning of charge-transfer absorption and molecular quadratic non-linear optical properties in ruthenium(II) ammine complexes † |
| Authors of publication | Coe, Benjamin J.; Harris, James A.; Asselberghs, Inge; Persoons, André; Jeffery, John C.; Rees, Leigh H.; Gelbrich, Thomas; Hursthouse, Michael B. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 20 |
| Pages of publication | 3617 |
| a | 12.8413 ± 0.0003 Å |
| b | 23.9689 ± 0.0003 Å |
| c | 14.0305 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4318.47 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0972 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027696.cif |
| 179982 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/76. |
7027696.cif |
| 95660 | 2014-01-28 | cif/ Adding structures of 7027696 via cif-deposit CGI script. |
7027696.cif |
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Users of the data should acknowledge the original authors of the
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