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Information card for entry 2235843
Preview
Coordinates | 2235843.cif |
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Structure factors | 2235843.hkl |
Original IUCr paper | HTML |
Chemical name | <i>catena</i>-Poly[[tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-dicopper(II)]- μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'- [dibenzoato-κ^2^<i>O</i>-copper(II)]-μ-[<i>N</i>- (pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'] |
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Formula | C64 H48 Cu3 N6 O14 |
Calculated formula | C64 H48 Cu3 N6 O14 |
SMILES | [Cu]([n]1ccc(NC(=O)c2cnccc2)cc1)(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)[n]1ccc(cc1)NC(=O)c1c[n](ccc1)[Cu]1234[Cu]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)(OC(=[O]4)c1ccccc1)[n]1cc(ccc1)C(=O)Nc1cc[n](cc1)[Cu](OC(=O)c1ccccc1)(OC(=O)c1ccccc1)[n]1ccc(cc1)NC(=O)c1c[n](ccc1)[Cu]1234[Cu]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)OC(=[O]4)c1ccccc1 |
Title of publication | <i>catena</i>-Poly[[tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-dicopper(II)]-μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'-[dibenzoato-κ^2^<i>O</i>-copper(II)]-μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'] |
Authors of publication | Kraft, Peter E.; LaDuca, Robert L. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 8 |
Pages of publication | m1049 - m1050 |
a | 8.9183 ± 0.0007 Å |
b | 11.3348 ± 0.0009 Å |
c | 15.5534 ± 0.0012 Å |
α | 85.471 ± 0.001° |
β | 75.804 ± 0.001° |
γ | 75.007 ± 0.001° |
Cell volume | 1472.1 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0556 |
Residual factor for significantly intense reflections | 0.0351 |
Weighted residual factors for significantly intense reflections | 0.0729 |
Weighted residual factors for all reflections included in the refinement | 0.0811 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2235843.html
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