Information card for entry 4316670

Structure parameters

• Formula: C25.5 H31 N5 Ni O13.5 Sm
• Calculated formula: C25.5 H31 N5 Ni O13.5 Sm
• SMILES: c12c3cccc1C=[N]1[C@H]4CCCC[C@@H]4[N]4=Cc5cccc6c5[O]5[Ni]714[O]2[Sm]12457([O]3CC)([O]6CC)(ON(=[O]1)=O)(ON(=[O]2)=O)ON(=[O]4)=O.c12c3cccc1C=[N]1[C@@H]4CCCC[C@H]4[N]4=Cc5cccc6c5[O]5[Ni]714[O]2[Sm]12457([O]3CC)([O]6CC)(ON(=[O]1)=O)(ON(=[O]2)=O)ON(=[O]4)=O.CC(C)=O
• Title of publication: Syntheses, Structures, and Magnetic Properties of Diphenoxo-Bridged CuIILnIII and NiII(Low-Spin)LnIII Compounds Derived from a Compartmental Ligand (Ln = Ce-Yb)
• Authors of publication: Arpita Jana; Samit Majumder; Luca Carrella; Malabika Nayak; Thomas Weyhermueller; Supriya Dutta; Dieter Schollmeyer; Eva Rentschler; Rajesh Koner; Sasankasekhar Mohanta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9012 - 9025
• a: 16.469 ± 0.003 Å
• b: 24.389 ± 0.004 Å
• c: 16.026 ± 0.003 Å
• α: 90°
• β: 108.909 ± 0.005°
• γ: 90°
• Cell volume: 6089.7 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.141
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No