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Information card for entry 2013755
Preview
Coordinates | 2013755.cif |
---|---|
Structure factors | 2013755.hkl |
Original IUCr paper | HTML |
Chemical name | Bis[bis(pyrimidin-2-yl-κN)amine](dicyanamido- κN^1^)(trifluoromethanesulfonato-κO)copper(II) ethanol hemisolvate |
---|---|
Formula | C20 H17 Cu F3 N13 O3.5 S |
Calculated formula | C19 H14 Cu F3 N13 O3 S |
SMILES | [Cu]12([N]#C[N-]C#N)([n]3c(Nc4[n]1cccn4)nccc3)([n]1c(Nc3[n]2cccn3)nccc1)OS(=O)(=O)C(F)(F)F |
Title of publication | Bis[bis(pyrimidin-2-yl-κ<i>N</i>)amine](dicyanamido-κ<i>N</i>^1^)(trifluoromethanesulfonato-κ<i>O</i>)copper(II) ethanol hemisolvate forms a hydrogen-bonded chain |
Authors of publication | Kooijman, Huub; Spek, Anthony L.; Albada, Gerard A. van; Gamez, Patrick; Reedijk, Jan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 2 |
Pages of publication | m51 - m54 |
a | 9.972 ± 0.002 Å |
b | 13.751 ± 0.002 Å |
c | 18.516 ± 0.004 Å |
α | 90° |
β | 97.047 ± 0.008° |
γ | 90° |
Cell volume | 2519.8 ± 0.8 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.085 |
Residual factor for significantly intense reflections | 0.043 |
Weighted residual factors for significantly intense reflections | 0.095 |
Weighted residual factors for all reflections included in the refinement | 0.104 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
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/2013755.html
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