Information card for entry 4113048

Structure parameters

• Formula: C63 H65 B Co N7 O2
• Calculated formula: C63 H65 B Co N7 O2
• SMILES: [Co]1234(OO1)[N](CCN1C=2N(C=C1)c1c(cccc1C)C)(CCN1C=3N(C=C1)c1c(cccc1C)C)CCN1C=4N(C=C1)c1c(cccc1C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dioxygen Activation by a Low-Valent Cobalt Complex Employing a Flexible Tripodal N-Heterocyclic Carbene Ligand
• Authors of publication: Xile Hu; Ingrid Castro-Rodriguez; Karsten Meyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13464 - 13473
• a: 13.6 ± 0.002 Å
• b: 14.788 ± 0.003 Å
• c: 16.356 ± 0.003 Å
• α: 95.254 ± 0.003°
• β: 109.027 ± 0.003°
• γ: 106.392 ± 0.003°
• Cell volume: 2921.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No