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Information card for entry 2107469
Preview
| Coordinates | 2107469.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C38 H42 Cu N6 O11 |
|---|---|
| Calculated formula | C38 H42 Cu N6 O11 |
| SMILES | [Cu]1(OC(=O)c2ccc(C(=O)[O-])cc2)([OH2])([n]2ccc(cc2)CN(C)C(=O)c2cc(C(=O)N(Cc3cc[n](cc3)[Cu]3(OC(=O)c4ccc(C(=O)[O-])cc4)([OH2])[n]4ccc(cc4)CN(C(=O)c4cc(C(=O)N(Cc5cc[n]1cc5)C)cc(C(=O)N(Cc1ccncc1)C)c4)C)C)cc(C(=O)N(Cc1ccncc1)C)c2)OC(=O)c1ccc(cc1)C(=O)O[Cu]1([OH2])[n]2ccc(cc2)CN(C)C(=O)c2cc(C(=O)N(Cc4ccncc4)C)cc(c2)C(=O)N(C)Cc2cc[n](cc2)[Cu](OC(=O)c2ccc(cc2)C(=O)O3)([OH2])[n]2ccc(cc2)CN(C)C(=O)c2cc(C(=O)N(Cc3ccncc3)C)cc(c2)C(=O)N(C)Cc3cc[n]1cc3.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | A double stranded metal‒organic assembly accommodating a pair of water trimers in the host cavity and catalysing Glaser coupling |
| Authors of publication | Pradhan, Subhashis; Moon, Dohyun; John, Rohith P. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 102 - 108 |
| a | 27 ± 0.005 Å |
| b | 56.855 ± 0.011 Å |
| c | 10.756 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 16511 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.62996 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176612 (current) | 2016-02-17 | cif/ Updating files of 2107469 Original log message: Adding full bibliography for 2107469.cif. |
2107469.cif |
| 176561 | 2016-02-17 | cif/ Updating files of 2107469 Original log message: Adding full bibliography for 2107469.cif. |
2107469.cif |
| 175333 | 2016-01-31 | cif/ Adding structures of 2107469 via cif-deposit CGI script. |
2107469.cif |
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Users of the data should acknowledge the original authors of the
structural data.