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Information card for entry 1507039
Preview
| Coordinates | 1507039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C42 H42 N6 O6 |
|---|---|
| Calculated formula | C42 H42 N6 O6 |
| SMILES | c12c3c(ccc1)c(cc(n3)C(=O)Nc1cccc3c1nc(cc3OCC(C)C)C(=O)Nc1cccc3c1nc(cc3OCC(C)C)C(=O)N2)OCC(C)C |
| Title of publication | Strained aromatic oligoamide macrocycles as new molecular clips. |
| Authors of publication | Jiang, Hua; Léger, Jean-Michel; Guionneau, Philippe; Huc, Ivan |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 2985 - 2988 |
| a | 9.62 ± 0.002 Å |
| b | 13.402 ± 0.002 Å |
| c | 15.351 ± 0.003 Å |
| α | 106.18 ± 0.02° |
| β | 96.31 ± 0.02° |
| γ | 98.8 ± 0.02° |
| Cell volume | 1854 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507039.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507039.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507039.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507039.cif |
| 51633 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507039 via cif-deposit CGI script. |
1507039.cif |
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Users of the data should acknowledge the original authors of the
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