Information card for entry 4345957

Structure parameters

• Formula: C60 H74 Br Cl3 Cu2 N18 O12
• Calculated formula: C60 H74 Br Cl3 Cu2 N18 O12
• 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: 23.9421 ± 0.0017 Å
• b: 12.3031 ± 0.0009 Å
• c: 23.6249 ± 0.0017 Å
• α: 90°
• β: 103.64 ± 0.002°
• γ: 90°
• Cell volume: 6762.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No