Information card for entry 1553080

Structure parameters

• Formula: C56 H82 Br2 Co N4 O4
• Calculated formula: C56 H82 Br2 Co N4 O4
• SMILES: c12ccc(cc1C(N1CCN3C(=O)c4c(O[Co]13(O2)C#Cc1ccccc1)ccc(c4)Br)=O)Br.CCCC[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• 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: 10.4432 ± 0.0007 Å
• b: 13.5068 ± 0.0008 Å
• c: 39.638 ± 0.002 Å
• α: 90°
• β: 95.944 ± 0.004°
• γ: 90°
• Cell volume: 5561 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No