Information card for entry 4113047

Structure parameters

• Formula: C91 H91 B2 Co N9
• Calculated formula: C91 H91 B2 Co N9
• SMILES: [Co]12(=C3N(CCN(CCN4C=1N(C=C4)c1c(cccc1C)C)CCN1C=2N(C=C1)c1c(cccc1C)C)C=CN3c1c(cccc1C)C)[N]#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N
• 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: 23.7912 ± 0.0019 Å
• b: 11.5916 ± 0.0009 Å
• c: 27.394 ± 0.002 Å
• α: 90°
• β: 94.84 ± 0.001°
• γ: 90°
• Cell volume: 7527.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No