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Information card for entry 1565599
Preview
Coordinates | 1565599.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H12 N2 Ni O7 |
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Calculated formula | C12 H12 N2 Ni O7 |
SMILES | [Ni]12([OH2])([OH2])(OC(=O)c3[n]2c(C(=O)O1)ccc3)[n]1ccccc1.O |
Title of publication | Energetically significant antiparallel π-stacking contacts in Co(II), Ni(II) and Cu(II) coordination compounds of pyridine-2,6-dicarboxylates: Antiproliferative evaluation and theoretical studies |
Authors of publication | Bhattacharyya, Manjit K.; Dutta, Debajit; Nashre-ul-Islam, Swah Mohd.; Frontera, Antonio; Sharma, Pranay; Verma, Akalesh K.; Das, Amal |
Journal of publication | Inorganica Chimica Acta |
Year of publication | 2020 |
Journal volume | 501 |
Pages of publication | 119233 |
a | 10.5818 ± 0.0004 Å |
b | 20.0941 ± 0.0008 Å |
c | 7.2854 ± 0.0003 Å |
α | 90° |
β | 105.089 ± 0.003° |
γ | 90° |
Cell volume | 1495.7 ± 0.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0631 |
Residual factor for significantly intense reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.144 |
Weighted residual factors for all reflections included in the refinement | 0.1565 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1565599.html
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