Information card for entry 1551395

Structure parameters

• Formula: C14 H31 Cl N5 Ni O6
• Calculated formula: C14 H31 Cl N5 Ni O6
• SMILES: [N]12([Ni]345([N](CC[N]3(CC[N]4(C)CC1)C)(C)CC2)OO5)C.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Geometric and electronic structure and reactivity of a mononuclear 'side-on' nickel(iii)-peroxo complex
• Authors of publication: Jaeheung Cho; Ritimukta Sarangi; Jamespandi Annaraj; Sung Yeon Kim; Minoru Kubo; Takashi Ogura; Edward I. Solomon; Wonwoo Nam
• Journal of publication: Nature Chemistry
• Year of publication: 2009
• Journal volume: 1
• Pages of publication: 568 - 572
• a: 17.8908 ± 0.0016 Å
• b: 7.3739 ± 0.0006 Å
• c: 15.4074 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2032.6 ± 0.3 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: 0.0475
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No