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Information card for entry 7202201
Preview
Coordinates | 7202201.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H40 Cu2 I4 N4 O8 |
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Calculated formula | C40 H40 Cu2 I4 N4 O8 |
SMILES | C1CN2CC[N]1(CC2)[Cu]1234[O]=C(c5cc(I)ccc5)O[Cu]3([O]=C(c3cc(ccc3)I)O2)(OC(c2cc(ccc2)I)=[O]1)([N]12CCN(CC1)CC2)[O]=C(c1cc(I)ccc1)O4 |
Title of publication | Competition between coordination network and halogen bond network formation: towards halogen-bond functionalised network materials using copper-iodobenzoate units |
Authors of publication | Smart, Paul; Espallargas, Guillermo Mínguez; Brammer, Lee |
Journal of publication | CrystEngComm |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 10 |
Pages of publication | 1335 |
a | 9.66 ± 0.0019 Å |
b | 10.26 ± 0.002 Å |
c | 12.929 ± 0.009 Å |
α | 92.82 ± 0.04° |
β | 103.47 ± 0.04° |
γ | 117.75 ± 0.03° |
Cell volume | 1084.2 ± 0.9 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0458 |
Residual factor for significantly intense reflections | 0.0336 |
Weighted residual factors for significantly intense reflections | 0.0788 |
Weighted residual factors for all reflections included in the refinement | 0.0844 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
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/7202201.html
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Users of the data should acknowledge the original authors of the
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