Information card for entry 7019838

Structure parameters

• Formula: C56 H62 Cl2 Cu2 N10 O8 S2
• Calculated formula: C56 H62 Cl2 Cu2 N10 O8 S2
• SMILES: c12[n](c3ccccc3n1C)[Cu]1[n]3c(CN(C2)CC[S](c2c(cc(cc2)C)C)[Cu]2[n]4c(n(c5ccccc45)C)CN(Cc4[n]2c2ccccc2n4C)CC[S]1c1c(cc(cc1)C)C)n(c1c3cccc1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Structural, spectroscopic, and electrochemical properties of tri- and tetradentate N(3) and N(3)S copper complexes with mixed benzimidazole/thioether donors.
• Authors of publication: Castillo, Ivan; Ugalde-Saldívar, Víctor M; Rodríguez Solano, Laura A; Sánchez Eguía, Brenda N; Zeglio, Erica; Nordlander, Ebbe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9394 - 9404
• a: 11.355 ± 0.002 Å
• b: 11.7958 ± 0.0016 Å
• c: 12.583 ± 0.002 Å
• α: 67.661 ± 0.002°
• β: 63.781 ± 0.002°
• γ: 87.36 ± 0.002°
• Cell volume: 1383.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0535
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No