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Information card for entry 7212882
Preview
Coordinates | 7212882.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H27 Cu2 N5 O16 |
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Calculated formula | C31 H27 Cu2 N5 O16 |
SMILES | C1(c2cccc(C(=O)O)[n]2[Cu]2([n]3c(cccc3)c3cccc[n]23)([O]=1)[OH2])O.C1(=O)c2cccc3C(=O)O[Cu]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.O.O.O |
Title of publication | Structural diversity of complexes between Cu(ii) or Ni(ii) and endocyclic oxygen- or nitrogen-containing ligands: synthesis, X-ray structure determinations and circular dichroism spectra |
Authors of publication | Fainerman-Melnikova, Marina; Clegg, Jack K.; Pakchung, Amalie A. H.; Jensen, Paul; Codd, Rachel |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 12 |
Pages of publication | 4217 |
a | 9.953 ± 0.0009 Å |
b | 12.2882 ± 0.0011 Å |
c | 14.1263 ± 0.0012 Å |
α | 89.826 ± 0.001° |
β | 76.541 ± 0.001° |
γ | 75.689 ± 0.001° |
Cell volume | 1625.4 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0277 |
Residual factor for significantly intense reflections | 0.0248 |
Weighted residual factors for significantly intense reflections | 0.0692 |
Weighted residual factors for all reflections included in the refinement | 0.0713 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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