Information card for entry 4341887

Structure parameters

• Formula: C134 H112 B2 F48 Fe2 N10 O6
• Calculated formula: C134 H72 B2 F48 Fe2 N10 O6
• SMILES: FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(C(F)(F)F)cc(c2)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1.N1(c2ccccc2)c2c(O[Fe]3451[n]1ccccc1C[N]5(Cc1cccc[n]41)Cc1cccc[n]31)cc1N(c3ccccc3)[Fe]345([n]6ccccc6C[N]5(Cc5cccc[n]45)Cc4cccc[n]34)Oc1c2.CCOCC.CCOCC.FC(c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(c2)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F)(F)F.CCOCC.CCOCC
• Title of publication: Electronic Effects of Ligand Substitution on Spin Crossover in a Series of Diiminoquinonoid-Bridged Fe(II)2 Complexes.
• Authors of publication: Park, Jesse G.; Jeon, Ie-Rang; Harris, T. David
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 359 - 369
• a: 12.1891 ± 0.0009 Å
• b: 16.2497 ± 0.0012 Å
• c: 17.8984 ± 0.0016 Å
• α: 88.042 ± 0.005°
• β: 74.917 ± 0.003°
• γ: 79.386 ± 0.003°
• Cell volume: 3364.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.1007
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2499
• Weighted residual factors for all reflections included in the refinement: 0.2662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No