Information card for entry 4102364

Structure parameters

• Formula: C18 H38 Cl2 Cr N6
• Calculated formula: C18 H38 Cl2 Cr N6
• SMILES: [Cr]123([N]4(CC[N]1(CCC[N]2(C)CC[N]3(C)CCC4)C)C)Cl.[Cl-].N#CC.N#CC
• 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: 19.191 ± 0.003 Å
• b: 8.4088 ± 0.001 Å
• c: 29.802 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4809.2 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No