Information card for entry 4313422

Structure parameters

• Common name: TypeIII-Fc4NNiII
• Formula: C32 H44 Cl2 Fe2 N4 Ni O8
• Calculated formula: C32 H44 Cl2 Fe2 N4 Ni O8
• SMILES: C1CC[NH]2CC[N]3([Ni]42[N]1(C[c]12[Fe]56789%10%11([cH]1[cH]5[cH]6[cH]27)[cH]1[cH]8[cH]9[cH]%10[cH]%111)CC[NH]4CCC3)C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Thermically and Electrochemically Induced Isomerization of a (Bis(ferrocene)-cyclam)copper(II) Complex
• Authors of publication: Christophe Bucher; Jean-Claude Moutet; Jacques Pécaut; Guy Royal; Eric Saint-Aman; Fabrice Thomas; Stéphane Torelli; Mihaela Ungureanu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2242 - 2252
• a: 11.166 ± 0.008 Å
• b: 8.855 ± 0.002 Å
• c: 17.434 ± 0.015 Å
• α: 90°
• β: 90.07 ± 0.08°
• γ: 90°
• Cell volume: 1724 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No