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Information card for entry 7111133
Preview
| Coordinates | 7111133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4'-(4-octyloxyphenyl)-4,2': 6',4''-terpyridine |
|---|---|
| Formula | C29 H31 N3 O |
| Calculated formula | C29 H31 N3 O |
| SMILES | c1cnccc1c1cc(cc(c2ccncc2)n1)c1ccc(cc1)OCCCCCCCC |
| Title of publication | Toward benign syntheses of pyridines involving sequential solvent free aldol and Michael addition reactions |
| Authors of publication | Cave, Gareth W. V.; Raston, Colin L. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2000 |
| Journal issue | 22 |
| Pages of publication | 2199 - 2200 |
| a | 19.7473 ± 0.0003 Å |
| b | 10.8189 ± 0.0003 Å |
| c | 23.8391 ± 0.0007 Å |
| α | 90° |
| β | 114.033 ± 0.001° |
| γ | 90° |
| Cell volume | 4651.6 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1116 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111133.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7111133.cif |
| 180545 | 2016-03-27 | cif/7/11/ (antanas@kurmis) Updating bibliography for entry 7111133. |
7111133.cif |
| 180225 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/11. |
7111133.cif |
| 96258 | 2014-01-29 | cif/ Adding structures of 7111133 via cif-deposit CGI script. |
7111133.cif |
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Users of the data should acknowledge the original authors of the
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