Information card for entry 7005691

Structure parameters

• Formula: C12 H24 Co F3 N4 O7 S2
• Calculated formula: C12 H24 Co F3 N4 O7 S2
• SMILES: [Co]1234([NH]6CC[N]71CC[NH]2CC[N]3(CC6)CCC7)OS(=O)(=O)O4.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Bowl adamanzanes‒bicyclic tetraamines: syntheses and crystal structures of complexes with cobalt(III) and chelating coordinated oxo-anions.
• Authors of publication: Broge, Louise; Søtofte, Inger; Jensen, Kristian; Jensen, Nicolai; Pretzmann, Ulla; Springborg, Johan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 34
• Pages of publication: 3826 - 3839
• a: 8.2636 ± 0.0004 Å
• b: 16.6364 ± 0.0007 Å
• c: 13.8078 ± 0.0006 Å
• α: 90°
• β: 94.608 ± 0.001°
• γ: 90°
• Cell volume: 1892.11 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No