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Information card for entry 2238150
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| Coordinates | 2238150.cif |
|---|---|
| Structure factors | 2238150.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane bis(1<i>H</i>-pyrrole-2-carboxylate) |
|---|---|
| Formula | C22 H36 N4 O8 |
| Calculated formula | C22 H36 N4 O8 |
| SMILES | C1COCCOCC[NH2+]CCOCCOCC[NH2+]1.C(=O)(c1ccc[nH]1)[O-].C(=O)(c1ccc[nH]1)[O-] |
| Title of publication | 1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane bis(1<i>H</i>-pyrrole-2-carboxylate) |
| Authors of publication | Zeng, Fanglei; Yin, Zhenming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1108 |
| a | 7.8963 ± 0.0019 Å |
| b | 9.164 ± 0.002 Å |
| c | 9.244 ± 0.002 Å |
| α | 73.028 ± 0.004° |
| β | 76.547 ± 0.004° |
| γ | 77.824 ± 0.004° |
| Cell volume | 614.8 ± 0.2 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/81. |
2238150.cif 2238150.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238150.cif 2238150.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238150.cif 2238150.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238150.cif 2238150.hkl |
| 87395 | 2013-08-27 | cif/ Adding structures of 2238150 via cif-deposit CGI script. |
2238150.cif |
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Users of the data should acknowledge the original authors of the
structural data.