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Information card for entry 1544221
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1544221.cif |
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Original paper (by DOI) | HTML |
Chemical name | PyrCu(II)-nitrophenoxide |
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Formula | C57 H87 Cu N5 O6 |
Calculated formula | C57 H87 Cu N5 O6 |
SMILES | [Cu]12(Oc3ccc(N(=O)=O)cc3)N(c3c(C(C)C)cccc3C(C)C)C(=O)c3[n]1c(ccc3)C(=O)N2c1c(C(C)C)cccc1C(C)C.O(CC)CC.[N+](CCCC)(CCCC)(CCCC)CCCC |
Title of publication | Reactivity of the copper(iii)-hydroxide unit with phenols |
Authors of publication | Dhar, Debanjan; Yee, Gereon M.; Markle, Todd F.; Mayer, James M.; Tolman, William B. |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
Journal volume | 8 |
Journal issue | 2 |
Pages of publication | 1075 |
a | 12.6607 ± 0.0006 Å |
b | 15.4354 ± 0.0007 Å |
c | 16.1838 ± 0.0009 Å |
α | 101.482 ± 0.003° |
β | 112.975 ± 0.002° |
γ | 93.732 ± 0.002° |
Cell volume | 2817.6 ± 0.3 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 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 | 0.0478 |
Residual factor for significantly intense reflections | 0.0408 |
Weighted residual factors for significantly intense reflections | 0.0983 |
Weighted residual factors for all reflections included in the refinement | 0.1036 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/1544221.html
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