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Information card for entry 1564097
Preview
| Coordinates | 1564097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 N2 Ni O5 |
|---|---|
| Calculated formula | C18 H20 N2 Ni O5 |
| SMILES | [Ni]123Oc4c(OC)cccc4C=[N]2CC[N]3=Cc2cccc(c2O1)OC.O |
| Title of publication | On new solvatomorphs of the metalloligand [Ni(o-van-en)] |
| Authors of publication | Vráblová, Anna; Tomás, Milagros; Titiš, Ján; Černák, Juraj; Falvello, Larry R. |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2020 |
| Journal volume | 512 |
| Pages of publication | 119874 |
| a | 19.6427 ± 0.0008 Å |
| b | 11.8972 ± 0.0005 Å |
| c | 15.2443 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3562.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0787 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267434 (current) | 2021-07-09 | cif/ Adding structures of 1564097 via cif-deposit CGI script. |
1564097.cif |
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Users of the data should acknowledge the original authors of the
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