Information card for entry 4335939

Structure parameters

• Formula: C66 H58 Cl2 Cu2 N12 O8
• Calculated formula: C66 H58 Cl2 Cu2 N12 O8
• SMILES: c12c(N(c3ccccc3)[Cu]34(N2c2ccccc2)[N](Cc2cccc[n]32)(Cc2cccc[n]42)Cc2ccccn2)cc2c(c1)N(c1ccccc1)[Cu]13(N2c2ccccc2)[N](Cc2cccc[n]12)(Cc1cccc[n]31)Cc1ccccn1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Tuning Spin-Spin Coupling in Quinonoid-Bridged Dicopper(II) Complexes through Rational Bridge Variation
• Authors of publication: David Schweinfurth; Marat M. Khusniyarov; Denis Bubrin; Stephan Hohloch; Cheng-Yong Su; Biprajit Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10332 - 10339
• a: 11.142 ± 0.0001 Å
• b: 19.6064 ± 0.0002 Å
• c: 14.7665 ± 0.0002 Å
• α: 90°
• β: 111.539 ± 0.001°
• γ: 90°
• Cell volume: 3000.54 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No