Information card for entry 4101390

Structure parameters

• Formula: C36 H77 Co N7 O4
• Calculated formula: C32 H67 Co N7 O3
• SMILES: [Co]123([N](CC(=O)N1C(C)C)(CC(=O)N2C(C)C)CC(=O)N3C(C)C)C#N.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: A modular approach toward regulating the secondary coordination sphere of metal ions: differential dioxygen activation assisted by intramolecular hydrogen bonds.
• Authors of publication: Lucas, Robie L; Zart, Matthew K; Mukherjee, Jhumpa; Murkerjee, Jhumpa; Sorrell, Thomas N; Powell, Douglas R; Borovik, A S
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 48
• Pages of publication: 15476 - 15489
• a: 11.738 ± 0.003 Å
• b: 31.298 ± 0.008 Å
• c: 12.271 ± 0.004 Å
• α: 90°
• β: 116.696 ± 0.005°
• γ: 90°
• Cell volume: 4028 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No