Information card for entry 4326488

Structure parameters

• Formula: C28 H50 Cu F6 N2 O3 Sb
• Calculated formula: C28 H50 Cu F6 N2 O3 Sb
• SMILES: [Cu]12(Oc3c(O1)cc(cc3C(C)(C)C)C(C)(C)C)[N]([C@H]1[C@H]([N]2(C)C)CCCC1)(C)C.O1CCCC1.[Sb](F)(F)(F)(F)([F-])F.[Cu]12(Oc3c(O1)cc(cc3C(C)(C)C)C(C)(C)C)[N]([C@@H]1[C@@H]([N]2(C)C)CCCC1)(C)C.O1CCCC1.[Sb](F)(F)(F)(F)([F-])F
• Title of publication: Tale of a Twist: Magnetic and Optical Switching in Copper(II) Semiquinone Complexes
• Authors of publication: Pratik Verma; John Weir; Liviu Mirica; T. Daniel P. Stack
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9816 - 9825
• a: 17.9232 ± 0.0017 Å
• b: 14.6868 ± 0.0014 Å
• c: 12.8923 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3393.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No