Information card for entry 2013382

Structure parameters

• Chemical name: Bis(1,10-phenanthroline)(dicyanamido)copper(II) trifluoromethanesulfonate
• Formula: C27 H16 Cu F3 N7 O3 S
• Calculated formula: C27 H16 Cu F3 N7 O3 S
• SMILES: [Cu]12([n]3c4c5[n]2cccc5ccc4ccc3)([n]2c3c4[n]1cccc4ccc3ccc2)[N]#C[N-]C#N.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Low-dimensional compounds containing cyano groups. VII. (Dicyanamido-κ<i>N</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) trifluoromethanesulfonate
• Authors of publication: Potočňák, Ivan; Burčák, Milan; Wagner, Christoph; Jäger, Lothar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: m252 - m254
• a: 8.6026 ± 0.0019 Å
• b: 9.957 ± 0.002 Å
• c: 15.664 ± 0.004 Å
• α: 79.05 ± 0.03°
• β: 87.01 ± 0.03°
• γ: 79.64 ± 0.03°
• Cell volume: 1295.6 ± 0.5 ų
• Cell temperature: 220 ± 1 K
• Ambient diffraction temperature: 220 ± 1 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: 0.047
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes