Information card for entry 4102365

Structure parameters

• Formula: C18 H38 Cl2 Cr N6 O2
• Calculated formula: C18 H38 Cl2 Cr N6 O2
• SMILES: [Cr]123(Cl)([O]=O)[N]4(CCC[N]2(CC[N]1(CCC[N]3(CC4)C)C)C)C.N#CC.[Cl-].CC#N
• Title of publication: An "End-On" Chromium(III)-Superoxo Complex: Crystallographic and Spectroscopic Characterization and Reactivity in C-H Bond Activation of Hydrocarbons
• Authors of publication: Jaeheung Cho; Jaeyoung Woo; Wonwoo Nam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5958 - 5959
• a: 9.395 ± 0.003 Å
• b: 11.455 ± 0.004 Å
• c: 12.58 ± 0.005 Å
• α: 115.39 ± 0.02°
• β: 93.81 ± 0.02°
• γ: 93.85 ± 0.02°
• Cell volume: 1213.5 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1073
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2563
• Weighted residual factors for all reflections included in the refinement: 0.2685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No