Information card for entry 4103584

Structure parameters

• Formula: C15 H33 Cl Co N5 O6
• Calculated formula: C15 H33 Cl Co N5 O6
• SMILES: [Co]1234(OO3)[N]3(CCC[N]4(CC[N]2(CC[N]1(C)CC3)C)C)C.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Synthesis, Structural, and Spectroscopic Characterization and Reactivities of Mononuclear Cobalt(III)-Peroxo Complexes
• Authors of publication: Jaeheung Cho; Ritimukta Sarangi; Hye Yeon Kang; Jung Yoon Lee; Minoru Kubo; Takashi Ogura; Edward I. Solomon; Wonwoo Nam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16977 - 16986
• a: 12.789 ± 0.003 Å
• b: 9.5673 ± 0.0018 Å
• c: 17.218 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2106.7 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No