Information card for entry 1553078

Structure parameters

• Formula: C54 H92 Br2 Co N5 O5
• Calculated formula: C54 H92 Br2 Co N5 O5
• SMILES: c12ccc(cc1C(=O)N1CCN3C(=O)c4cc(ccc4O[Co]13(CC#N)O2)Br)Br.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.C1CCCO1
• Title of publication: Efficient C-H Bond Activations <i>via</i> O₂ Cleavage by a Dianionic Cobalt(II) Complex.
• Authors of publication: Nguyen, Andy I.; Hadt, Ryan G.; Solomon, Edward I.; Tilley, T. Don
• Journal of publication: Chemical science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 2874 - 2878
• a: 10.7544 ± 0.0007 Å
• b: 28.8912 ± 0.0018 Å
• c: 18.3199 ± 0.0011 Å
• α: 90°
• β: 97.037 ± 0.001°
• γ: 90°
• Cell volume: 5649.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1103
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No