Information card for entry 4330177

Structure parameters

• Formula: C41 H48 B Cu F4 Fe N10 O11
• Calculated formula: C41 H48 B Cu F4 Fe N10 O11
• SMILES: [Cu]123([N]#C[Fe]45(N(C(=O)c6cccc[n]56)C(=O)c5[n]4cccc5)(C#N)C#N)[n]4c([C@H]5[N]1(C)[C@@H](c1[n]2cccc1)[C@]1(C(=O)OC)C(O)(O)[C@@]5(C(=O)OC)C[N]3(C)C1)cccc4.[B](F)(F)(F)[F-].OC.OC.OC
• 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: 14.547 ± 0.003 Å
• b: 8.7751 ± 0.0018 Å
• c: 36.276 ± 0.007 Å
• α: 90°
• β: 98.29 ± 0.03°
• γ: 90°
• Cell volume: 4582.3 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.701
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No