Information card for entry 4332912

Structure parameters

• Formula: C50 H56 B Cl2 Co2 F4 N8 O6
• Calculated formula: C42 H36 B Cl2 Co2 F4 N8 O4
• SMILES: [B](F)(F)(F)[F-].c1cccc2C[N]34Cc5[n](cccc5)[Co]54([n]12)([n]1ccccc1C3)Oc1c(O5)c(c2O[Co]345([n]6ccccc6C[N]3(Cc3[n]5cccc3)Cc3[n]4cccc3)Oc2c1Cl)Cl
• Title of publication: Characterization of the Chloranilate(•3−)πRadical as a Strong Spin-Coupling Bridging Ligand
• Authors of publication: Min, Kil Sik; Rheingold, Arnold L.; DiPasquale, Antonio; Miller, Joel S.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6135 - 6137
• a: 13.846 ± 0.007 Å
• b: 11.493 ± 0.006 Å
• c: 15.958 ± 0.008 Å
• α: 90°
• β: 90.687 ± 0.009°
• γ: 90°
• Cell volume: 2539 ± 2 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No