Information card for entry 4350109

Structure parameters

• Formula: C80 H98 B2 Cu2 N22 S6
• Calculated formula: C80 H98 B2 Cu2 N22 S6
• SMILES: [B]123[H][Cu]([S]=C4N([B]56[H][Cu]([S]=C7N3N=C(N7c3c(cc(cc3C)C)C)C)([S]=C3N5N=C(N3c3c(cc(cc3C)C)C)C)[S]=C3N6N=C(N3c3c(cc(cc3C)C)C)C)N=C(N4c3c(cc(cc3C)C)C)C)([S]=C3N1N=C(N3c1c(cc(cc1C)C)C)C)[S]=C1N2N=C(N1c1c(C)cc(cc1C)C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Synthesis, structure, and electrochemical properties of copper(I) complexes with S/N homoscorpionate and heteroscorpionate ligands.
• Authors of publication: Cammi, Roberto; Gennari, Marcello; Giannetto, Marco; Lanfranchi, Maurizio; Marchio, Luciano; Mori, Giovanni; Paiola, Cristiano; Pellinghelli, Maria Angela
• Journal of publication: Inorganic chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 4333 - 4345
• a: 11.13 ± 0.001 Å
• b: 13.395 ± 0.002 Å
• c: 14.998 ± 0.002 Å
• α: 92.233 ± 0.003°
• β: 90.078 ± 0.003°
• γ: 94.367 ± 0.002°
• Cell volume: 2227.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1632
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No