Information card for entry 1557594

Structure parameters

• Formula: C16 H22 Cl2 Co N4 O4
• Calculated formula: C16 H22 Cl2 Co N4 O4
• SMILES: [Co]123(Cl)[N](Cc4[n]3cccc4)(Cc3[n]1cccc3)CC[N]2(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Single-step benzene hydroxylation by cobalt(ii) catalysts via a cobalt(iii)-hydroperoxo intermediate
• Authors of publication: Anandababu, Karunanithi; Muthuramalingam, Sethuraman; Velusamy, Marappan; Mayilmurugan, Ramasamy
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 2540 - 2548
• a: 9.5079 ± 0.0007 Å
• b: 32.3832 ± 0.0014 Å
• c: 13.8528 ± 0.0012 Å
• α: 90°
• β: 110.045 ± 0.01°
• γ: 90°
• Cell volume: 4006.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.062
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No