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Information card for entry 4081871
Preview
| Coordinates | 4081871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H42 N2 O4 |
|---|---|
| Calculated formula | C42 H42 N2 O4 |
| SMILES | c12ccc3c(c4c(cc3)ccc(c3ccc(cc3)OCCCCCCOc3cccc(c3)OCCCCCCOc3ccc1cc3)n4)n2 |
| Title of publication | A Metal-Capped Conjugated Polyyne Threaded through a Phenanthroline-Based Macrocycle. Probing beyond the Mechanical Bond to Interactions in Interlocked Molecular Architectures |
| Authors of publication | Sahnoune, Hiba; Baranov Zuzana; Bhuvanesh, Nattamai; Gladysz, John A.; Halet, Jean-François |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 21 |
| Pages of publication | 6360 |
| a | 10.8861 ± 0.0009 Å |
| b | 15.6003 ± 0.0014 Å |
| c | 11.16 ± 0.001 Å |
| α | 90° |
| β | 112.189 ± 0.004° |
| γ | 90° |
| Cell volume | 1754.9 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4081871.cif |
| 178707 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18. |
4081871.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4081871.cif |
| 91787 | 2013-12-13 | cif/ Adding structures of 4081871 via cif-deposit CGI script. |
4081871.cif |
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Users of the data should acknowledge the original authors of the
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