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Information card for entry 1551583
Preview
| Coordinates | 1551583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13.5 H16 N4 Ni O1.5 |
|---|---|
| Calculated formula | C13.5 H16 N4 Ni O1.5 |
| SMILES | [Ni]123n4c(C=[N]1CC(O)C[N]2=Cc1n3ccc1)ccc4.OC |
| Title of publication | Synthesis and Crystal Structure of a Nickel(II) Complex with 1,3-Bis(pyrrole-2-methylideneamino)-2-propanol |
| Authors of publication | MIKURIYA, Masahiro; HARA, Masashi; YOSHIOKA, Daisuke |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2017 |
| Journal volume | 33 |
| Journal issue | 0 |
| Pages of publication | 59 |
| a | 9.6947 ± 0.0012 Å |
| b | 12.0269 ± 0.0015 Å |
| c | 13.2626 ± 0.0018 Å |
| α | 94.036 ± 0.002° |
| β | 108.801 ± 0.002° |
| γ | 104.82 ± 0.002° |
| Cell volume | 1395.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551583.cif |
| 216193 | 2019-06-20 | cif/ Adding structures of 1551583 via cif-deposit CGI script. |
1551583.cif |
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Users of the data should acknowledge the original authors of the
structural data.