Information card for entry 4330180

Structure parameters

• Formula: C46 H49 Cu F6 Fe N11 O10 P
• Calculated formula: C46 H49 Cu F6 Fe N11 O10 P
• SMILES: [Cu]1234([N]5(Cc6[n]1cccc6)C[C@]1([C@H]([N]3([C@H]([C@](C1(O)OC)(C5)C(=O)OC)c1[n]2cccc1)C)c1[n]4cccc1)C(=O)OC)[N]#C[Fe]12([n]3ccccc3C(=O)N2C(=O)c2[n]1cccc2)(C#N)C#N.[P](F)(F)(F)(F)(F)[F-].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: 13.178 ± 0.0015 Å
• b: 14.2581 ± 0.0018 Å
• c: 14.809 ± 0.002 Å
• α: 70.362 ± 0.015°
• β: 75.446 ± 0.014°
• γ: 73.149 ± 0.014°
• Cell volume: 2471.3 ± 0.6 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: 0.1133
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No