Information card for entry 7043848

Structure parameters

• Formula: C36 H26 B F4 Fe N8 O2
• Calculated formula: C36 H26 B F4 Fe N8 O2
• SMILES: [B](F)(F)(F)[F-].c1cccc2C(=O)N3c4ccccc4N=[N](c4ccccc4)[Fe]453([n]12)[n]1ccccc1C(=O)N4c1ccccc1N=[N]5c1ccccc1
• Title of publication: Low-spin [MII(L)2] and [MIII(L)2]+ (M = Fe and Co) complexes of tridentate azo-containing pyridine/pyrazine amide ligands: structures, properties and redox potential correlations
• Authors of publication: Sengupta, Arunava; Rajput, Amit; Barman, Suman K.; Mukherjee, Rabi
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.714 ± 0.002 Å
• b: 24.385 ± 0.002 Å
• c: 11.8024 ± 0.0013 Å
• α: 90°
• β: 115.882 ± 0.004°
• γ: 90°
• Cell volume: 3809.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2483
• Weighted residual factors for all reflections included in the refinement: 0.2778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No