Information card for entry 4330178

Structure parameters

• Formula: C49 H46 Cu F6 Fe N14 O7 P
• Calculated formula: C49 H46 Cu F6 Fe N14 O7 P
• SMILES: [Cu]1234([N]#C[Fe]56([n]7c(cccc7)C(=O)N5C(=O)c5[n]6cccc5)(C#N)C#N)[N]5(C[C@]6([C@H]([N]2([C@H]([C@](C5)(C(=O)OC)C6=O)c2[n]3cccc2)C)c2[n]4cccc2)C(=O)OC)Cc2[n]1cccc2.[P](F)(F)(F)(F)(F)[F-].CC#N.CC#N.C(#N)C
• Title of publication: Cyanide-Bridged FeIII-CuIIComplexes: Jahn-Teller Isomerism and Its Influence on the Magnetic Properties
• Authors of publication: Mihail Atanasov; Peter Comba; Stefan Helmle
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9357 - 9368
• a: 11.9937 ± 0.0019 Å
• b: 15.051 ± 0.002 Å
• c: 15.248 ± 0.002 Å
• α: 88.676 ± 0.017°
• β: 85.715 ± 0.018°
• γ: 80.332 ± 0.018°
• Cell volume: 2705.7 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1981
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No