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Information card for entry 7027082
Preview
Coordinates | 7027082.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H76 Cl6 Cu3 N18 O29 |
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Calculated formula | C30 H66 Cl6 Cu3 N18 O29 |
SMILES | [Cu]123([NH]4CC[NH]1CCC[NH]2CC[NH]3CN(C4)c1nc(N2C[NH]3[Cu]45([NH](CC[NH]4CCC[NH]5CC3)C2)(OCl(=O)(=O)=O)[OH2])nc(N2C[NH]3[Cu]45([NH](CC[NH]4CCC[NH]5CC3)C2)(OCl(=O)=O)=O)n1)(OCl(=O)(=O)=O)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O |
Title of publication | The metal directed assembly of a trinuclear macrocyclic copper(II) complex |
Authors of publication | Bernhardt, Paul V.; Hayes, Elizabeth J. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1998 |
Journal issue | 21 |
Pages of publication | 3539 |
a | 8.634 ± 0.003 Å |
b | 22.58 ± 0.004 Å |
c | 15.759 ± 0.005 Å |
α | 90° |
β | 95.78 ± 0.02° |
γ | 90° |
Cell volume | 3056.7 ± 1.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.2191 |
Residual factor for significantly intense reflections | 0.0644 |
Weighted residual factors for all reflections | 0.2189 |
Weighted residual factors for significantly intense reflections | 0.1496 |
Goodness-of-fit parameter for all reflections | 0.995 |
Goodness-of-fit parameter for significantly intense reflections | 1.188 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7027082.html
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structural data.