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Information card for entry 2021037
Preview
| Coordinates | 2021037.cif |
|---|---|
| Structure factors | 2021037.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)pyridine-κ<i>N</i>]nickel(II) sulfate |
|---|---|
| Formula | C38 H26 N10 Ni O4 S |
| Calculated formula | C38 H26 N10 Ni O4 S |
| SMILES | [Ni]1234([n]5c6ccccc6[nH]c5c5[n]1c(ccc5)c1[n]2c2c([nH]1)cccc2)[n]1c2ccccc2[nH]c1c1[n]3c(ccc1)c1[n]4c2c([nH]1)cccc2.S(=O)(=O)([O-])[O-] |
| Title of publication | Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion |
| Authors of publication | Harvey, Miguel Angel; Suarez, Sebastián; Zolotarev, Pavel N.; Proserpio, Davide M.; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 9.8015 ± 0.0006 Å |
| b | 20.9572 ± 0.0015 Å |
| c | 21.7012 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4457.7 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.1296 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.174 |
| Weighted residual factors for all reflections included in the refinement | 0.2095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021037.cif 2021037.hkl |
| 206644 | 2018-02-24 | cif/ hkl/ Adding structures of 2021037, 2021038, 2021039 via cif-deposit CGI script. |
2021037.cif 2021037.hkl |
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Users of the data should acknowledge the original authors of the
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