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Information card for entry 7205901
Preview
| Coordinates | 7205901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | benzodiazacoronand |
|---|---|
| Chemical name | N-(4,19-Dioxo-2,8,15,21-tetraoxa-5,18-diazatricyclohexacosa- -1(25),9(14),10,12,22(26),23-hexaen-26-yl)-benzamide |
| Formula | C57 H70 N6 O20 |
| Calculated formula | C57 H70 N6 O20 |
| SMILES | O=C(Nc1c2OCC(=O)NCCOc3c(OCCNC(=O)COc1ccc2)cccc3)c1ccccc1.O.O.O.O=C(C)C |
| Title of publication | Study of host-guest interactions in benzodiazacoronands by means of solid state NMR spectroscopy, X-ray diffraction and quantum mechanical computations. |
| Authors of publication | Nowicka, Katarzyna; Bujacz, Anna; Paluch, Piotr; Sobczuk, Adam; Jeziorna, Agata; Ciesielski, Włodzimierz; Bujacz, Grzegorz D.; Jurczak, Janusz; Potrzebowski, Marek J. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 6423 - 6433 |
| a | 11.932 ± 0.002 Å |
| b | 16.268 ± 0.003 Å |
| c | 16.358 ± 0.003 Å |
| α | 77.24 ± 0.03° |
| β | 72.99 ± 0.03° |
| γ | 72.58 ± 0.03° |
| Cell volume | 2866 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.82657 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205901.cif |
| 180390 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/59. |
7205901.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205901.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205901.cif |
| 21048 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205901, 7205902, 7205903 via cif-deposit CGI script. |
7205901.cif |
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