Information card for entry 4336683

Structure parameters

• Formula: C30 H39 Cl Fe N11 Ni O7
• Calculated formula: C30 H39 Cl Fe N11 Ni O7
• SMILES: c12c3cc(cc1C=[N]1CC(C)(C)C[N]4=Cc5cc(cc6c5[O]5[Fe]14(N=N#N)(N=N#N)[O]2[Ni]15([N](=C6)CC(C)(C)C[N]1=C3)([N]#CC)[OH2])C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Syntheses, Structures, Magnetic Properties, and Density Functional Theory Magneto-Structural Correlations of Bis(μ-phenoxo) and Bis(μ-phenoxo)-μ-acetate/Bis(μ-phenoxo)-bis(μ-acetate) Dinuclear FeIIINiII Compounds
• Authors of publication: Susanta Hazra; Sagarika Bhattacharya; Mukesh Kumar Singh; Luca Carrella; Eva Rentschler; Thomas Weyhermueller; Gopalan Rajaraman; Sasankasekhar Mohanta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12881 - 12892
• a: 9.297 ± 0.0004 Å
• b: 10.3736 ± 0.0005 Å
• c: 18.8629 ± 0.0009 Å
• α: 104.534 ± 0.001°
• β: 94.712 ± 0.001°
• γ: 101.164 ± 0.001°
• Cell volume: 1711.21 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No