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Information card for entry 2237429
Preview
| Coordinates | 2237429.cif |
|---|---|
| Structure factors | 2237429.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2,2',2''-nitrilotriacetamide-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')nickel(II) dinitrate tetrahydrate |
|---|---|
| Formula | C12 H32 N10 Ni O16 |
| Calculated formula | C12 H32 N10 Ni O16 |
| SMILES | C1(N)=[O][Ni]234([N](C1)(CC(N)=[O]3)CC(=O)N)[N](CC(N)=[O]2)(CC(N)=[O]4)CC(=O)N.N(=O)(=O)[O-].O.O.N(=O)(=O)[O-].O.O |
| Title of publication | Bis(2,2',2''-nitrilotriacetamide-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')nickel(II) dinitrate tetrahydrate |
| Authors of publication | Deng, Xiao-Hui; Nie, Qi-Jun; Zhu, Feng-Juan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | m89 |
| a | 8.557 ± 0.007 Å |
| b | 9.212 ± 0.008 Å |
| c | 9.367 ± 0.008 Å |
| α | 91.18 ± 0.014° |
| β | 96.215 ± 0.014° |
| γ | 111.136 ± 0.014° |
| Cell volume | 683.2 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0336 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2237429.cif 2237429.hkl |
| 181296 | 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 2/23/74. |
2237429.cif 2237429.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. |
2237429.cif 2237429.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. | 2237429.cif 2237429.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237429.cif 2237429.hkl |
| 75453 | 2013-03-09 | cif/ Adding structures of 2237429 via cif-deposit CGI script. |
2237429.cif |
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Users of the data should acknowledge the original authors of the
structural data.