Information card for entry 4081516

Structure parameters

• Formula: C18 H16 N6 S2
• Calculated formula: C18 H16 N6 S2
• SMILES: c1(nnn(c1)c1c(SC)cccc1)c1cn(c2ccccc2SC)nn1
• Title of publication: Heterobimetallic Cu‒dppf (dppf = 1,1′-Bis(diphenylphosphino)ferrocene) Complexes with “Click” Derived Ligands: A Combined Structural, Electrochemical, Spectroelectrochemical, and Theoretical Study
• Authors of publication: Schweinfurth, David; Büttner, Nadin; Hohloch, Stephan; Deibel, Naina; Klein, Johannes; Sarkar, Biprajit
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5834
• a: 3.9494 ± 0.0017 Å
• b: 13.228 ± 0.006 Å
• c: 16.541 ± 0.007 Å
• α: 90°
• β: 93.83 ± 0.01°
• γ: 90°
• Cell volume: 862.2 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No