Information card for entry 7019835

Structure parameters

• Formula: C28 H31 Cl2 Cu N5 O4 S
• Calculated formula: C28 H31 Cl2 Cu N5 O4 S
• 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: 11.3107 ± 0.0015 Å
• b: 11.6824 ± 0.0016 Å
• c: 13.0796 ± 0.0017 Å
• α: 66.608 ± 0.002°
• β: 70.8 ± 0.002°
• γ: 71.327 ± 0.002°
• Cell volume: 1461.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No