Information card for entry 4345948

Structure parameters

• Formula: C56 H68 B3 Cl Cu2 F12 N16
• Calculated formula: C56 H68 B2.998 Cl Cu2 F11.992 N16
• 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: 11.259 ± 0.0005 Å
• b: 12.5195 ± 0.0005 Å
• c: 13.5517 ± 0.0006 Å
• α: 106.005 ± 0.001°
• β: 114.226 ± 0.001°
• γ: 102.968 ± 0.001°
• Cell volume: 1545.34 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No