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Information card for entry 7037617
Preview
Coordinates | 7037617.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H36 Cu4 F3 N5 O13 |
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Calculated formula | C45 H36 Cu4 F3 N5 O13 |
SMILES | [Cu]1234[O]5([Cu]678[O](Cc9[n]%10cccc9)[Cu]%105([O]=C(O7)c5ccc(F)cc5)(OC(=[O]2)c2ccc(F)cc2)[O]23[Cu]([O]=C(O1)c1ccc(F)cc1)([O]6Cc1[n]8cccc1)(ON(=O)=O)[n]1ccccc1C2)Cc1[n]4cccc1 |
Title of publication | Copper(ii) cubanes with a {Cu4O} core and well defined S = 1 ground state. |
Authors of publication | Escuer, A.; Mayans, J.; Font-Bardia, M |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 4 |
Pages of publication | 1604 - 1613 |
a | 13.3439 ± 0.0013 Å |
b | 18.937 ± 0.002 Å |
c | 19.2118 ± 0.0016 Å |
α | 90° |
β | 115.388 ± 0.005° |
γ | 90° |
Cell volume | 4385.9 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0866 |
Residual factor for significantly intense reflections | 0.0676 |
Weighted residual factors for significantly intense reflections | 0.1683 |
Weighted residual factors for all reflections included in the refinement | 0.1914 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
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/7037617.html
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