Information card for entry 4113045

Structure parameters

• Formula: C44 H51 Cl Co N9 O
• Calculated formula: C44 H51 Cl Co N9 O
• SMILES: N#CC.[Co]12(=C3N(C=CN3CCN(CCN3C=1N(C=C3)c1c(cccc1C)C)CCN1C=2N(C=C1)c1c(cccc1C)C)c1c(cccc1C)C)C#[O].[Cl-].N#CC
• 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: 10.5775 ± 0.0009 Å
• b: 10.6288 ± 0.0009 Å
• c: 21.2014 ± 0.0018 Å
• α: 94.24 ± 0.001°
• β: 93 ± 0.001°
• γ: 119.206 ± 0.001°
• Cell volume: 2064.1 ± 0.3 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: 0.0429
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No