Information card for entry 4349560

Structure parameters

• Formula: C24 H28 Cl2 Co N5 O2
• Calculated formula: C24 H28 Cl2 Co N5 O2
• SMILES: c1ccc2C(=O)N3c4cc(c(cc4N4[Co]3(n12)n1c(C4=O)ccc1)Cl)Cl.CC[N+](CC)(CC)CC
• Title of publication: Cobalt complexes of pyrrolecarboxamide ligands as catalysts in nitro reduction reactions: influence of electronic substituents on catalysis and mechanistic insights
• Authors of publication: Yadav, Sunil; Kumar, Sushil; Gupta, Rajeev
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 324
• a: 12.4118 ± 0.0009 Å
• b: 13.9055 ± 0.0016 Å
• c: 13.967 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2410.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No