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Information card for entry 2231137
Preview
| Coordinates | 2231137.cif |
|---|---|
| Structure factors | 2231137.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,13-Dibenzyl-5,16-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosan-2- ium nitrate |
|---|---|
| Formula | C36 H57 N5 O3 |
| Calculated formula | C36 H57 N5 O3 |
| SMILES | O=N(=O)[O-].[NH+]1(Cc2ccccc2)CC[C@H](N[C@@H]2CCCC[C@H]2N(Cc2ccccc2)CC[C@@H](N[C@H]2CCCC[C@H]12)CC)CC.O=N(=O)[O-].[NH+]1(Cc2ccccc2)CC[C@@H](N[C@H]2CCCC[C@@H]2N(Cc2ccccc2)CC[C@H](N[C@@H]2CCCC[C@@H]12)CC)CC |
| Title of publication | 2,13-Dibenzyl-5,16-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosan-2-ium nitrate |
| Authors of publication | Choi, Jong-Ha; Subhan, Md Abdus; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2173 - o2174 |
| a | 10.7882 ± 0.0001 Å |
| b | 16.2785 ± 0.0001 Å |
| c | 19.0962 ± 0.0001 Å |
| α | 90° |
| β | 98.2461 ± 0.0006° |
| γ | 90° |
| Cell volume | 3318.92 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231137.cif 2231137.hkl |
| 181233 | 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 2/23/11. |
2231137.cif 2231137.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. |
2231137.cif 2231137.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231137.cif 2231137.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231137.cif 2231137.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231137.cif 2231137.hkl |
| 27044 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231137 via cif-deposit CGI script. |
2231137.cif |
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Users of the data should acknowledge the original authors of the
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