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Information card for entry 2105318
Preview
| Coordinates | 2105318.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | (EsIO)4 |
|---|---|
| Formula | C60 H40 N8 O16 |
| Calculated formula | C60 H40 N8 O16 |
| SMILES | O=C1N(C(=O)c2cc(C(=O)N(C(=O)c3cc(C(=O)N(C(=O)c4cc(C(=O)N(C(=O)c5cc1ccc5)c1ncc(cc1)C(=O)OC)ccc4)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 | 10.687 ± 0.0001 Å |
| b | 22.4852 ± 0.0002 Å |
| c | 22.6756 ± 0.0002 Å |
| α | 90° |
| β | 101.721 ± 0.001° |
| γ | 90° |
| Cell volume | 5335.31 ± 0.09 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2105318.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. |
2105318.cif |
| 75324 | 2013-03-09 | cif/ Adding structures of 2105318, 2105319 via cif-deposit CGI script. |
2105318.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.