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Information card for entry 7005025
Preview
Coordinates | 7005025.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C101 H79 Cl10 Cu6 N19 O2 P2 |
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Calculated formula | C101 H79 Cl10 Cu6 N19 O2 P2 |
SMILES | [Cu]123[n]4n(c(cc4c4ccccc4)c4ccccc4)[Cu]45[O]6[Cu]7(n8[n](c(cc8c8ccccc8)c8ccccc8)[Cu]8([O]1[Cu]([n]1n(c(cc1c1ccccc1)c1ccccc1)[Cu]6([n]1n7cc(Cl)c1)n1[n]4cc(Cl)c1)([n]1n8cc(Cl)c1)n1[n]3cc(Cl)c1)[n]1n2cc(Cl)c1)[n]1n5cc(Cl)c1.ClCCl.ClCCl.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Trigonal-prismatic CuII6-pyrazolato cages: structural and electrochemical study, evidence of charge delocalisation. |
Authors of publication | Mezei, Gellert; Rivera-Carrillo, Marlyn; Raptis, Raphael G. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2007 |
Journal issue | 1 |
Pages of publication | 37 - 40 |
a | 11.6703 ± 0.0014 Å |
b | 20.722 ± 0.002 Å |
c | 21.286 ± 0.003 Å |
α | 97.971 ± 0.002° |
β | 90.476 ± 0.002° |
γ | 90.654 ± 0.002° |
Cell volume | 5097.3 ± 1.1 Å3 |
Cell temperature | 302 ± 2 K |
Ambient diffraction temperature | 302 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0687 |
Residual factor for significantly intense reflections | 0.0483 |
Weighted residual factors for significantly intense reflections | 0.1353 |
Weighted residual factors for all reflections included in the refinement | 0.1493 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
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/7005025.html
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structural data.