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Information card for entry 2105319
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| Coordinates | 2105319.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | (EsIO)3 |
|---|---|
| Formula | C45 H30 N6 O12 |
| Calculated formula | C45 H30 N6 O12 |
| SMILES | O=C1N(C(=O)c2cc(C(=O)N(C(=O)c3cc(C(=O)N(C(=O)c4cc1ccc4)c1ncc(cc1)C(=O)OC)ccc3)c1ncc(cc1)C(=O)OC)ccc2)c1ncc(cc1)C(=O)OC |
| Title of publication | Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate |
| Authors of publication | Mocilac, Pavle; Gallagher, John F. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | 62 - 69 |
| a | 16.3411 ± 0.0013 Å |
| b | 16.5747 ± 0.0004 Å |
| c | 17.4806 ± 0.0016 Å |
| α | 87.273 ± 0.005° |
| β | 83.35 ± 0.007° |
| γ | 89.825 ± 0.004° |
| Cell volume | 4697.4 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.1851 |
| Residual factor for significantly intense reflections | 0.1214 |
| Weighted residual factors for significantly intense reflections | 0.3073 |
| Weighted residual factors for all reflections included in the refinement | 0.3517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105319.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105319.cif |
| 75324 | 2013-03-09 | cif/ Adding structures of 2105318, 2105319 via cif-deposit CGI script. |
2105319.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.