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Information card for entry 2233714
Preview
| Coordinates | 2233714.cif |
|---|---|
| Structure factors | 2233714.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')bis(nitrato-κ<i>O</i>)copper(II) |
|---|---|
| Formula | C20 H40 Cu N6 O6 |
| Calculated formula | C20 H40 Cu N6 O6 |
| SMILES | C1[NH]2[C@@H]3CCCC[C@H]3[NH]3[C@@H](CC[NH]4[Cu]23(ON(=O)=O)([NH]([C@@H]2[C@@H]4CCCC2)[C@H](C1)C)ON(=O)=O)C |
| Title of publication | (3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')bis(nitrato-κ<i>O</i>)copper(II) |
| Authors of publication | Choi, Jong-Ha; Subhan, Md Abdus; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m190 |
| a | 8.2552 ± 0.001 Å |
| b | 8.8074 ± 0.0011 Å |
| c | 9.1399 ± 0.001 Å |
| α | 67.879 ± 0.012° |
| β | 68.78 ± 0.011° |
| γ | 75.096 ± 0.011° |
| Cell volume | 568.23 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2233714.cif 2233714.hkl |
| 181259 | 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 2/23/37. |
2233714.cif 2233714.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. |
2233714.cif 2233714.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233714.cif 2233714.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. | 2233714.cif 2233714.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233714.cif 2233714.hkl |
| 38575 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2233714 via cif-deposit CGI script. |
2233714.cif |
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Users of the data should acknowledge the original authors of the
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