Information card for entry 4350111

Structure parameters

• Formula: C69 H80 B2 Cl10 Cu2 N18 S4
• Calculated formula: C68 H78 B2 Cl8 Cu2 N18 S4
• SMILES: [BH]12N3C(=[S][Cu]4([S]=C5N1N=C(N5c1c(cc(cc1C)C)C)C)[n]1c(ccn1[BH]1N5C(=[S][Cu]6([n]7n2ccc7c2cccc[n]62)[S]=C2N1N=C(N2c1c(cc(cc1C)C)C)C)N(C(=N5)C)c1c(cc(cc1C)C)C)c1cccc[n]41)N(C(=N3)C)c1c(cc(cc1C)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 31.568 ± 0.009 Å
• b: 13.69 ± 0.003 Å
• c: 21.026 ± 0.007 Å
• α: 90°
• β: 94.118 ± 0.007°
• γ: 90°
• Cell volume: 9063 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No