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Information card for entry 7031642
Preview
Coordinates | 7031642.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H80 Cu4 N12 O22 |
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Calculated formula | C56 H80 Cu4 N12 O22 |
SMILES | [C@]12(C(C(=C(C(=C1)C)N)C)=[N]1C(=CC(=[O][Cu]341[O]12[Cu]256[O]=C(C=C([N]2=C2C(=C(C(=C[C@]2([O]25[Cu]57([N](=C8C(=C(C(=C[C@]8([O]365)C)C)N)C)C(=CC(=[O]7)C)C)[O]34[C@@]4(C(C(=C(C(=C4)C)N)C)=[N]4[Cu]123[O]=C(C=C4C)C)C)C)C)N)C)C)C)C)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].O.N(=O)(=O)[O-].N(=O)(=O)[O-].O |
Title of publication | Novel tetranuclear copper |2 + 4| cubanes resulting from unprecedented C-O bond formation cum dearomatization. |
Authors of publication | Kumar, Amit; Pandey, Rampal; Gupta, Rakesh Kumar; Dubey, Mrigendra; Pandey, Daya Shankar |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 35 |
Pages of publication | 13169 - 13173 |
a | 17.4218 ± 0.0004 Å |
b | 9.869 ± 0.0002 Å |
c | 19.5378 ± 0.0005 Å |
α | 90° |
β | 90.29 ± 0.001° |
γ | 90° |
Cell volume | 3359.2 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 5 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/n 1 |
Hall space group symbol | -P 2yac |
Residual factor for all reflections | 0.0826 |
Residual factor for significantly intense reflections | 0.0515 |
Weighted residual factors for significantly intense reflections | 0.1393 |
Weighted residual factors for all reflections included in the refinement | 0.1631 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
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/7031642.html
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