Information card for entry 2013755

Structure parameters

• 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 ų
• 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