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Information card for entry 7209209
Preview
| Coordinates | 7209209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1,4,7,10,13,16-hexaoxacyclooctadecane)potassium 3,5- dinitrobenzoate 3,5-dinitrobenzoic acid |
|---|---|
| Chemical name | (1,4,7,10,13,16-hexaoxacyclooctadecane)potassium 3,5-dinitrobenzoate 3,5-dinitrobenzoic acid |
| Formula | C26 H31 K N4 O18 |
| Calculated formula | C26 H31 K N4 O18 |
| SMILES | [K]12345([O]6CC[O]1CC[O]4CC[O]2CC[O]3CC[O]5CC6)([O]=C(O)c1cc(cc(N(=O)=O)c1)N(=O)=O)OC(=O)c1cc(cc(N(=O)=O)c1)N(=O)=O |
| Title of publication | Building multi-component crystals from cations and co-crystals: the use of chaperones |
| Authors of publication | Bukenya, Shamim; Munshi, Tasnim; Scowen, Ian J.; Skyner, Rachael; Whitaker, Darren A.; Seaton, Colin C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 12 |
| Pages of publication | 2241 |
| a | 9.2865 ± 0.0003 Å |
| b | 13.1382 ± 0.0004 Å |
| c | 14.0544 ± 0.0004 Å |
| α | 71.495 ± 0.001° |
| β | 79.23 ± 0.001° |
| γ | 86.232 ± 0.001° |
| Cell volume | 1597.41 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.829 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180423 (current) | 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 7/20/92. |
7209209.cif |
| 75534 | 2013-03-10 | cif/ Adding structures of 7209208, 7209209, 7209210, 7209211, 7209212, 7209213 via cif-deposit CGI script. |
7209209.cif |
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Users of the data should acknowledge the original authors of the
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