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Information card for entry 2236482
Preview
| Coordinates | 2236482.cif |
|---|---|
| Structure factors | 2236482.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,9,12,15,18,25,27,34,37,40,43,50-Dodecaoxa-56- azaheptacyclo[24.24.5.1^51,55^.0^3,8^.0^19,24^.0^28,33^.0^44,49^] hexapentaconta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-pentadecaene |
|---|---|
| Formula | C43 H45 N O12 |
| Calculated formula | C43 H45 N O12 |
| SMILES | n1c2cccc1C1Oc3ccccc3OCCOCCOCCOc3ccccc3OC2Oc2ccccc2OCCOCCOCCOc2ccccc2O1 |
| Title of publication | 2,9,12,15,18,25,27,34,37,40,43,50-Dodecaoxa-56-azaheptacyclo[24.24.5.1^51,55^.0^3,8^.0^19,24^.0^28,33^.0^44,49^]hexapentaconta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-pentadecaene |
| Authors of publication | Kim, Jun Hee; Yoon, Il; Sim, Wonbo; Lee, Jai Young |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2913 |
| a | 8.5266 ± 0.0004 Å |
| b | 15.2732 ± 0.0007 Å |
| c | 15.5688 ± 0.0008 Å |
| α | 69.752 ± 0.002° |
| β | 88.372 ± 0.002° |
| γ | 80.402 ± 0.002° |
| Cell volume | 1874.64 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| 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 |
|---|---|---|---|
| 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. |
2236482.cif 2236482.hkl |
| 181286 | 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 2/23/64. |
2236482.cif 2236482.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. |
2236482.cif 2236482.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236482.cif 2236482.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. | 2236482.cif 2236482.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236482.cif 2236482.hkl |
| 70058 | 2012-12-21 | cif/ Adding structures of 2236482 via cif-deposit CGI script. |
2236482.cif |
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Users of the data should acknowledge the original authors of the
structural data.