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Information card for entry 2235942
Preview
| Coordinates | 2235942.cif |
|---|---|
| Structure factors | 2235942.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaqua[(1<i>R</i>,2<i>S</i>,4<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-2,9- dimethyl-1,4,8,11-tetraazacyclotetradecane]nickel(II) dichloride dihydrate |
|---|---|
| Formula | C12 H36 Cl2 N4 Ni O4 |
| Calculated formula | C12 H36 Cl2 N4 Ni O4 |
| SMILES | [Cl-].[Cl-].[Ni]123([OH2])([OH2])[NH]4CCC[NH]1[C@H](C[NH]2CCC[NH]3[C@H](C4)C)C.O.O |
| Title of publication | Diaqua[(1<i>R</i>,2<i>S</i>,4<i>R</i>,8<i>R</i>,9<i>S</i>,11<i>R</i>)-2,9-dimethyl-1,4,8,11-tetraazacyclotetradecane]nickel(II) dichloride dihydrate |
| Authors of publication | Townsend, James Alan; Desper, John |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1111 - m1112 |
| a | 9.7309 ± 0.0008 Å |
| b | 14.0994 ± 0.0011 Å |
| c | 14.6 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2003.1 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2235942.cif 2235942.hkl |
| 181281 | 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 2/23/59. |
2235942.cif 2235942.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. |
2235942.cif 2235942.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235942.cif 2235942.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. | 2235942.cif 2235942.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235942.cif 2235942.hkl |
| 66024 | 2012-09-06 | cif/ Adding structures of 2235942 via cif-deposit CGI script. |
2235942.cif |
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Users of the data should acknowledge the original authors of the
structural data.