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Information card for entry 2241642
Preview
| Coordinates | 2241642.cif |
|---|---|
| Structure factors | 2241642.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) bis(3-hydroxybenzoate) tetrahydrate |
|---|---|
| Formula | C26 H48 N2 Ni O16 |
| Calculated formula | C26 H48 N2 Ni O16 |
| SMILES | c1(cc(ccc1)O)C(=O)[O-].C1C[OH][Ni]234([N]1(CC[OH]4)CCO)[OH]CC[N]2(CC[OH]3)CCO.O.O.c1(cc(ccc1)O)C(=O)[O-].O.O |
| Title of publication | Crystal structure of bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) bis(3-hydroxybenzoate) tetrahydrate |
| Authors of publication | Ibragimov, Aziz B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 643 - 647 |
| a | 8.40515 ± 0.00012 Å |
| b | 21.4397 ± 0.0003 Å |
| c | 9.48944 ± 0.00014 Å |
| α | 90° |
| β | 106.184 ± 0.0015° |
| γ | 90° |
| Cell volume | 1642.27 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181993 (current) | 2016-04-09 | cif/ hkl/ Adding structures of 2241642 via cif-deposit CGI script. |
2241642.cif 2241642.hkl |
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Users of the data should acknowledge the original authors of the
structural data.