Information card for entry 2201212

Structure parameters

• Chemical name: μ-Peroxo-bis[acetonitrilebis(ethylenediamine)cobalt(III)] tetratriflate
• Formula: C16 H38 Co2 F12 N10 O14 S4
• Calculated formula: C16 H38 Co2 F12 N10 O14 S4
• SMILES: C1C[NH2][Co]2([NH2]1)([N]#CC)(OO[Co]13([NH2]CC[NH2]1)([NH2]CC[NH2]3)[N]#CC)[NH2]CC[NH2]2.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: μ-Peroxo-bis[acetonitrilebis(ethylenediamine)cobalt(III)] tetratriflate
• Authors of publication: McMullen, Sarah E.; Hagen, Karl S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: m141 - m143
• a: 13.164 ± 0.001 Å
• b: 8.3883 ± 0.0007 Å
• c: 17.939 ± 0.002 Å
• α: 90°
• β: 97.869 ± 0.002°
• γ: 90°
• Cell volume: 1962.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes