Information card for entry 4330919

Structure parameters

• Formula: C60 H74 B3 Cd2 F13 N18
• Calculated formula: C60 H74 B3 Cd2 F13 N18
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12c3cccc(C4n5[n](c(cc5C)C)[Cd]56([F][Cd]7([n]8c(cc(C)n18)C)([n]1c(cc(C)n21)C)[n]1c(cc(C)n1C(c1cccc(C(n2c(cc(C)[n]52)C)n2c(cc(C)[n]62)C)c1)n1c(cc(C)[n]71)C)C)[n]1c(cc(C)n41)C)c3.C(#N)C.[B](F)(F)(F)[F-].C(#N)C
• Title of publication: Dinuclear Complexes Containing Linear M-F-M [M = Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)] Bridges: Trends in Structures, Antiferromagnetic Superexchange Interactions, and Spectroscopic Properties
• Authors of publication: Daniel L. Reger; Andrea E. Pascui; Mark D. Smith; Julia Jezierska; Andrew Ozarowski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11820 - 11836
• a: 18.0575 ± 0.0008 Å
• b: 18.7759 ± 0.0008 Å
• c: 20.6046 ± 0.0009 Å
• α: 90°
• β: 100.845 ± 0.001°
• γ: 90°
• Cell volume: 6861.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No