Information card for entry 4345950

Structure parameters

• Formula: C43 H40.5 Cl4 Cu2 N17.5 O12
• Calculated formula: C43 H40.5 Cl4.001 Cu2 N17.5 O12.004
• Title of publication: Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M = Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic Superexchange Interactions.
• Authors of publication: Reger, Daniel L.; Pascui, Andrea E.; Foley, Elizabeth A.; Smith, Mark D.; Jezierska, Julia; Wojciechowska, Agnieszka; Stoian, Sebastian A.; Ozarowski, Andrew
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• a: 10.3088 ± 0.0006 Å
• b: 42.585 ± 0.002 Å
• c: 12.0443 ± 0.0007 Å
• α: 90°
• β: 103.343 ± 0.001°
• γ: 90°
• Cell volume: 5144.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No