Information card for entry 7111123

Structure parameters

• Formula: C44 H56 Cl8 Cu2 Fe2 N4 S8
• Calculated formula: C22 H28 Cl4 Cu Fe N2 S4
• Title of publication: Self-assembled dithiocarbamate‒copper(ii) macrocycles for electrochemical anion recognition
• Authors of publication: Beer, Paul D.; Berry, Neil; Fox, O. Danny; Padilla-Tosta, Miguel E.; Patell, Sarah; Drew, Michael G. B.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 199
• a: 10.751 ± 0.012 Å
• b: 12.229 ± 0.014 Å
• c: 12.598 ± 0.014 Å
• α: 95.657 ± 0.01°
• β: 107.331 ± 0.01°
• γ: 98.744 ± 0.01°
• Cell volume: 1544 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1075
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No