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Information card for entry 7015698
Preview
| Coordinates | 7015698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H20 Cl N6 O3 Re |
|---|---|
| Calculated formula | C27 H20 Cl N6 O3 Re |
| SMILES | [Re]1(Cl)([n]2n(Cc3ccc(cc3)Cn3nc(c4ncccc4)cc3)ccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis, structure, photophysical and electrochemiluminescence properties of Re(I) tricarbonyl complexes incorporating pyrazolyl-pyridyl-based ligands. |
| Authors of publication | Wei, Qiao-Hua; Xiao, Fang-Nan; Han, Li-Jing; Zeng, Shen-Liang; Duan, Ya-Nan; Chen, Guo-Nan |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 18 |
| Pages of publication | 5078 - 5085 |
| a | 10.36 ± 0.002 Å |
| b | 10.53 ± 0.002 Å |
| c | 12.4 ± 0.003 Å |
| α | 72.32 ± 0.03° |
| β | 85.05 ± 0.03° |
| γ | 69.03 ± 0.03° |
| Cell volume | 1203.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179860 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/56. |
7015698.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015698.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015698.cif |
| 21323 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7015697, 7015698 via cif-deposit CGI script. |
7015698.cif |
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Users of the data should acknowledge the original authors of the
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