Information card for entry 4330179

Structure parameters

• Formula: C62 H51 Cu Fe2 N19 O10
• Calculated formula: C62 H51 Cu Fe2 N19 O10
• SMILES: [Cu]1234([N]5(Cc6[n]2cccc6)C[C@@]2(C(=O)[C@@](C(=O)OC)([C@H](c6[n]1cccc6)[N]4([C@@H]2c1[n]3cccc1)C)C5)C(=O)OC)[N]#C[Fe]12([n]3ccccc3C(=O)N1C(=O)c1[n]2cccc1)(C#N)C#N.[Fe]12([n]3ccccc3C(=O)N2C(=O)c2[n]1cccc2)(C#N)(C#N)C#N.C(#N)C.CC#N.O
• 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: 14.0723 ± 0.0017 Å
• b: 15.553 ± 0.002 Å
• c: 16.878 ± 0.002 Å
• α: 110.874 ± 0.016°
• β: 100.658 ± 0.015°
• γ: 99.645 ± 0.016°
• Cell volume: 3280.6 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No