Information card for entry 4109115

Structure parameters

• Formula: C50 H48 B3 Cl2 Co2 F12 N12 O4
• Calculated formula: C50 H48 B3 Cl2 Co2 F12 N12 O4
• SMILES: [B](F)(F)(F)[F-].c1[n]2[Co]345([n]6c(C[N]4(Cc2ccc1)Cc1[n]3cccc1)cccc6)Oc1c(Cl)c2O[Co]346([n]7ccccc7C[N]6(Cc6cccc[n]36)Cc3[n]4cccc3)Oc2c(c1O5)Cl.[B](F)(F)(F)[F-].N#CC.N#CC.[B](F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Synthesis, Structure, and Magnetic Properties of Valence Ambiguous Dinuclear Antiferromagnetically Coupled Cobalt and Ferromagnetically Coupled Iron Complexes Containing the Chloranilate(2-) and the Significantly Stronger Coupling Chloranilate(.3-) Radical Trianion
• Authors of publication: Kil Sik Min; Antonio G. DiPasquale; James A. Golen; Arnold L. Rheingold; Joel S. Miller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2360 - 2368
• a: 24.3216 ± 0.0006 Å
• b: 15.5835 ± 0.0004 Å
• c: 16.6696 ± 0.0003 Å
• α: 90°
• β: 116.988 ± 0.0012°
• γ: 90°
• Cell volume: 5630 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No