Information card for entry 4118655

Structure parameters

• Formula: C12 H28 Cl Cr N6 O6
• Calculated formula: C12 H28 Cl Cr N6 O6
• SMILES: [Cr]123(Cl)([N]4(CC[N]2(C)CC[N]1(C)CC[N]3(CC4)C)C)ON(=O)=O.N(=O)(=O)[O-]
• Title of publication: Chromium(IV)-Peroxo Complex Formation and Its Nitric Oxide Dioxygenase Reactivity
• Authors of publication: Atsutoshi Yokoyama; Jung Eun Han; Jaeheung Cho; Minoru Kubo; Takashi Ogura; Maxime A. Siegler; Kenneth D. Karlin; Wonwoo Nam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15269 - 15272
• a: 9.7456 ± 0.0002 Å
• b: 13.1143 ± 0.0003 Å
• c: 14.3524 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1834.33 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No