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Information card for entry 1507498
Preview
| Coordinates | 1507498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C34 H28 I2 O3 |
|---|---|
| Calculated formula | C35 H28 I2 O2 |
| SMILES | Ic1ccc(c2c(c(c3ccc(I)cc3)cc(c3ccc(OC)cc3)c2)c2ccc(cc2)C)cc1.O=C(C)C |
| Title of publication | A facile synthesis of large extraannular-functionalized phenyl-ethynyl macrocycles containing m-terphenyl units. |
| Authors of publication | Höger, Sigurd; Rosselli, Silvia; Ramminger, Anne-Désirée; Enkelmann, Volker |
| Journal of publication | Organic letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 24 |
| Pages of publication | 4269 - 4272 |
| a | 18.581 ± 0.0008 Å |
| b | 7.4811 ± 0.0005 Å |
| c | 22.069 ± 0.001 Å |
| α | 90° |
| β | 96.821 ± 0.001° |
| γ | 90° |
| Cell volume | 3046 ± 0.3 Å3 |
| Cell temperature | 205 K |
| Ambient diffraction temperature | 205 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for all reflections included in the refinement | 0.0523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8488 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1507498.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507498.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507498.cif |
| 54196 | 2012-04-21 | cif/ Adding structures of 1507498 via cif-deposit CGI script. |
1507498.cif |
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Users of the data should acknowledge the original authors of the
structural data.