Information card for entry 4118653

Structure parameters

• Formula: C12 H28 Cl2 Cr N4
• Calculated formula: C12 H28 Cl2 Cr N4
• SMILES: [Cl-].[Cr]123([N]4(CC[N]2(CC[N]1(CC[N]3(CC4)C)C)C)C)Cl
• 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: 8.4888 ± 0.0003 Å
• b: 23.1287 ± 0.0008 Å
• c: 8.6817 ± 0.0003 Å
• α: 90°
• β: 93.537 ± 0.002°
• γ: 90°
• Cell volume: 1701.27 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No