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Information card for entry 1504614
Preview
| Coordinates | 1504614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H84 N4 O4 |
|---|---|
| Calculated formula | C80 H84 N4 O4 |
| SMILES | O(Cc1cc2c3cnc(cc3)c3ncc(c4cc(COCCCCCC)cc(C#CC#Cc5cc(COCCCCCC)cc(c6cnc(c7ncc(c8cc(COCCCCCC)cc(C#CC#Cc(c1)c2)c8)cc7)cc6)c5)c4)cc3)CCCCCC |
| Title of publication | A set of homologous hetarylenediyne macrocycles by oxidative acetylene-acetylene coupling. |
| Authors of publication | Opris, Dorina M.; Ossenbach, Alexander; Lentz, Dieter; Schlüter, A Dieter |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 11 |
| Pages of publication | 2091 - 2093 |
| a | 8.357 ± 0.007 Å |
| b | 10.787 ± 0.011 Å |
| c | 18.555 ± 0.018 Å |
| α | 95.68 ± 0.02° |
| β | 100.89 ± 0.02° |
| γ | 102.76 ± 0.02° |
| Cell volume | 1585 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.3102 |
| Residual factor for significantly intense reflections | 0.0872 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.745 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1504614.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. |
1504614.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504614.cif |
| 42226 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504614 via cif-deposit CGI script. |
1504614.cif |
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