Information card for entry 4345939

Structure parameters

• Formula: C56 H68 Cl4 Co2 N16 O12
• Calculated formula: C56 H68 Cl4 Co2 N16 O12
• SMILES: [Co]1234[Cl][Co]56([n]7c(cc(C)n7C(c7cccc(C(n8c(cc(C)[n]18)C)n1c(cc(C)[n]21)C)c7)n1c(cc(C)[n]51)C)C)[n]1c(cc(C)n1C(c1cccc(C(n2c(cc(C)[n]32)C)n2c(cc(C)[n]42)C)c1)n1c(cc(C)[n]61)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 12.5738 ± 0.0006 Å
• b: 13.7181 ± 0.0006 Å
• c: 19.0076 ± 0.0009 Å
• α: 92.539 ± 0.001°
• β: 99.042 ± 0.001°
• γ: 105.562 ± 0.001°
• Cell volume: 3106.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No