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Information card for entry 4070980
Preview
| Coordinates | 4070980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H21 Cl N5 O3 Re |
|---|---|
| Calculated formula | C25 H21 Cl N5 O3 Re |
| SMILES | c1cccc2c3c4ccccn4c(c4ccc(cc4)N(C)C)[n]3[Re](C#[O])(C#[O])(C#[O])(Cl)[n]12.N#CC |
| Title of publication | Computational and Spectroscopic Studies of New Rhenium(I) Complexes Containing Pyridylimidazo[1,5-a]pyridine Ligands: Charge Transfer and Dual Emission by Fine-Tuning of Excited States |
| Authors of publication | Salassa, Luca; Garino, Claudio; Albertino, Andrea; Volpi, Giorgio; Nervi, Carlo; Gobetto, Roberto; Hardcastle, Kenneth I. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 7 |
| Pages of publication | 1427 |
| a | 14.4025 ± 0.0016 Å |
| b | 12.6203 ± 0.0015 Å |
| c | 14.9129 ± 0.0018 Å |
| α | 90° |
| β | 116.677 ± 0.005° |
| γ | 90° |
| Cell volume | 2422.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178598 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/09. |
4070980.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070980.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070980.cif |
| 42946 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070980 via cif-deposit CGI script. |
4070980.cif |
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Users of the data should acknowledge the original authors of the
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