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Information card for entry 1564100
Preview
| Coordinates | 1564100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H28 N2 Ni O6 |
|---|---|
| Calculated formula | C21 H28 N2 Ni O6 |
| SMILES | [Ni]123Oc4c(OC)cccc4C=[N]2CC[N]3=Cc2cccc(c2O1)OC.O.OC(C)C |
| 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 | 14.1325 ± 0.0007 Å |
| b | 7.4085 ± 0.0004 Å |
| c | 20.1164 ± 0.0008 Å |
| α | 90° |
| β | 93.527 ± 0.004° |
| γ | 90° |
| Cell volume | 2102.21 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0739 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267438 (current) | 2021-07-09 | cif/ Adding structures of 1564100 via cif-deposit CGI script. |
1564100.cif |
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Users of the data should acknowledge the original authors of the
structural data.