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Information card for entry 2244104
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| Coordinates | 2244104.cif |
|---|---|
| Structure factors | 2244104.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexaaquanickel(II) bis(4-hydroxybenzoate) dihydrate |
|---|---|
| Formula | C14 H26 Ni O14 |
| Calculated formula | C14 H26 Ni O14 |
| SMILES | c1(ccc(cc1)O)C(=O)[O-].O.[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].c1(ccc(cc1)O)C(=O)[O-].O |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of hexaaquanickel(II) bis(4-hydroxybenzoate) dihydrate |
| Authors of publication | Ruzmetov, Abror; Ibragimov, Aziz; Ashurov, Jamshid; Boltaeva, Zebo; Ibragimov, Bakhtiyar; Usmanov, Sultan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 11.0812 ± 0.0002 Å |
| b | 7.63258 ± 0.00017 Å |
| c | 23.7986 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2012.84 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275637 (current) | 2022-05-25 | cif/ hkl/ Adding structures of 2244104 via cif-deposit CGI script. |
2244104.cif 2244104.hkl |
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Users of the data should acknowledge the original authors of the
structural data.