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Information card for entry 2241556
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| Coordinates | 2241556.cif |
|---|---|
| Structure factors | 2241556.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>fac</i>-Tricarbonyl(cyclohexyl isocyanide-κ<i>C</i>)(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)rhenium(I) |
|---|---|
| Formula | C20 H17 N2 O5 Re |
| Calculated formula | C20 H17 N2 O5 Re |
| SMILES | [Re]1([n]2c(C(=O)O1)ccc1ccccc21)(C#[O])(C#[O])(C#[O])C#[N]C1CCCCC1 |
| Title of publication | Crystal structure of <i>fac</i>-tricarbonyl(cyclohexyl isocyanide-κ<i>C</i>)(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)rhenium(I) |
| Authors of publication | Triantis, Charalampos; Shegani, Antonio; Kiritsis, Christos; Raptopoulou, Catherine; Psycharis, Vassilis; Pelecanou, Maria; Pirmettis, Ioannis; Papadopoulos, Minas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 358 - 362 |
| a | 7.1529 ± 0.0001 Å |
| b | 29.5703 ± 0.0005 Å |
| c | 9.6309 ± 0.0002 Å |
| α | 90° |
| β | 105.572 ± 0.001° |
| γ | 90° |
| Cell volume | 1962.29 ± 0.06 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241556.cif 2241556.hkl |
| 176676 | 2016-02-18 | cif/ hkl/ Adding structures of 2241556 via cif-deposit CGI script. |
2241556.cif 2241556.hkl |
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Users of the data should acknowledge the original authors of the
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