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Information card for entry 7010550
Preview
Coordinates | 7010550.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H28 Cl2 Cu N4 O5 |
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Calculated formula | C15 H28 Cl2 Cu N4 O5 |
SMILES | [Cu]123(Cl)[NH]4CCC[NH]2[C@@H](c2[n]1c(ccc2)[C@H](C)[NH]3CCC4)C.Cl(=O)(=O)(=O)[O-].O |
Title of publication | Comparative DFT and X-ray structural studies of five-coordinate, N4-donor macrocyclic ligand complexes of Cu(II) and Zn(II) |
Authors of publication | Lindoy, Leonard F.; Rambusch, Torsten; Skelton, Brian W.; White, Allan H. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 2001 |
Journal issue | 12 |
Pages of publication | 1857 |
a | 16.816 ± 0.003 Å |
b | 12.065 ± 0.004 Å |
c | 20.293 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4117.1 ± 1.7 Å3 |
Cell temperature | 153 K |
Ambient diffraction temperature | 153 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.146 |
Residual factor for significantly intense reflections | 0.067 |
Weighted residual factors for all reflections | 0.081 |
Weighted residual factors for all reflections included in the refinement | 0.069 |
Goodness-of-fit parameter for all reflections | 1.205 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.457 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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