Information card for entry 1557597

Structure parameters

• Formula: C43 H46 B Cl Co N4
• Calculated formula: C43 H46 B Cl Co N4
• SMILES: [Co]123(Cl)[n]4c(cccc4)CC[N]43CC[N]2(CCc2[n]1cccc2)CCC4.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: 16.0327 ± 0.0009 Å
• b: 10.7162 ± 0.0006 Å
• c: 22.6792 ± 0.0012 Å
• α: 90°
• β: 107.025 ± 0.006°
• γ: 90°
• Cell volume: 3725.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No