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Information card for entry 2229962
Preview
| Coordinates | 2229962.cif |
|---|---|
| Structure factors | 2229962.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaqua(1,4,8,11-tetraazacyclotetradecane- κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) didodecanoate dihydrate |
|---|---|
| Formula | C34 H78 Cu N4 O8 |
| Calculated formula | C34 H78 Cu N4 O8 |
| SMILES | C1C[NH]2[Cu]34([NH](CCC[NH]13)CC[NH]4CCC2)([OH2])[OH2].O=C([O-])CCCCCCCCCCC.O.CCCCCCCCCCCC(=O)[O-].O |
| Title of publication | Diaqua(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) didodecanoate dihydrate |
| Authors of publication | Ahmad Tajidi, Nur Syamimi; Abdullah, Norbani; Arifin, Zainudin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m588 - m589 |
| a | 6.9972 ± 0.0004 Å |
| b | 8.8164 ± 0.0005 Å |
| c | 17.1495 ± 0.001 Å |
| α | 96.218 ± 0.003° |
| β | 99.137 ± 0.003° |
| γ | 98.329 ± 0.003° |
| Cell volume | 1024.13 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229962.cif 2229962.hkl |
| 181220 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229962.cif 2229962.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229962.cif 2229962.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229962.cif 2229962.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. | 2229962.cif 2229962.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229962.cif 2229962.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229962.cif 2229962.hkl |
| 20018 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229962 via cif-deposit CGI script. |
2229962.cif |
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Users of the data should acknowledge the original authors of the
structural data.