Information card for entry 1557596

Structure parameters

• Formula: C41 H44 B Cl Co N4
• Calculated formula: C41 B Cl Co N4
• SMILES: [Co]123(Cl)[n]4ccccc4C[N]3(Cc3[n]1cccc3)CCC[N]2(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.8205 ± 0.0009 Å
• b: 14.0434 ± 0.0011 Å
• c: 26.706 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3683.1 ± 0.5 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: 0.0925
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No