Information card for entry 7043846

Structure parameters

• Formula: C37 H28 Cl2 Fe N8 O2
• Calculated formula: C37 H28 Cl2 Fe N8 O2
• SMILES: [Fe]1234(N(c5c([N]1=Nc1ccccc1)cccc5)C(=O)c1[n]4cccc1)[n]1ccccc1C(=O)N3c1c([N]2=Nc2ccccc2)cccc1.ClCCl
• 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: 20.7434 ± 0.0015 Å
• b: 12.039 ± 0.0009 Å
• c: 25.9875 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6489.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No