Information card for entry 7043241

Structure parameters

• Formula: C44 H57 Fe2 N6 O14 Y
• Calculated formula: C44 H57 Fe2 N6 O14 Y
• SMILES: [Y]12345([O]6[Fe]789([O]1CC[N]7(C)CC[N]8(C)C)[O]=C(O[Fe]176([O]2CC[N]1(C)CC[N]7(C)C)[O]=C(O9)c1ccccc1)c1ccccc1)([O]=C(O3)c1ccccc1)([O]=C(O4)c1ccccc1)[O]=N(O5)=O.N#CC
• Title of publication: Synthesis and Magnetochemistry of Heterometallic Triangular FeIII2LnIII (Ln = La, Gd, Tb, Dy, and Ho) and FeIII2YIII Complexes
• Authors of publication: Singh, Namrata; Das Gupta, Sayak; Butcher, Raymond J.; Christou, George
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.8688 ± 0.0005 Å
• b: 19.6028 ± 0.0008 Å
• c: 20.4279 ± 0.0008 Å
• α: 90°
• β: 94.582 ± 0.001°
• γ: 90°
• Cell volume: 4737.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No