Information card for entry 7043849

Structure parameters

• Formula: C34 H24 Fe N10 O2
• Calculated formula: C34 H24 Fe N10 O2
• SMILES: [Fe]1234([n]5c(cncc5)C(=O)N1c1c([N]3=Nc3ccccc3)cccc1)N(c1c([N]4=Nc3ccccc3)cccc1)C(=O)c1[n]2ccnc1
• 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: 11.1427 ± 0.0016 Å
• b: 12.3508 ± 0.0019 Å
• c: 21.115 ± 0.003 Å
• α: 90°
• β: 97.055 ± 0.004°
• γ: 90°
• Cell volume: 2883.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No