Information card for entry 4107221

Structure parameters

• Formula: C78 H57 Cl4 Cu2 N21 O16
• Calculated formula: C78.008 H48 Cl4 Cu2 N21.004 O16
• Title of publication: Reporting a Unique Example of Electronic Bistability Observed in the Form of Valence Tautomerism with a Copper(II) Helicate of a Redox-Active Nitrogenous Heterocyclic Ligand
• Authors of publication: Nabanita Kundu; Manoranjan Maity; Pabitra Baran Chatterjee; Simon J. Teat; Akira Endo; Muktimoy Chaudhury
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20104 - 20107
• a: 23.4418 ± 0.0019 Å
• b: 12.9048 ± 0.001 Å
• c: 26.735 ± 0.002 Å
• α: 90°
• β: 90.821 ± 0.002°
• γ: 90°
• Cell volume: 8086.8 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No