Information card for entry 7714207

Structure parameters

• Formula: C10 H24 Cl3 Co F6 N4 O7 S2
• Calculated formula: C10 H24 Cl3 Co F6 N4 O7 S2
• SMILES: [Co]12(Cl)([OH2])([NH](CCCl)CC[NH2]1)[NH](CC[NH2]2)CCCl.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis of Nitrogen Mustards on Cobalt(III)
• Authors of publication: Kariyawasam, Rasika Janadari; Zibaseresht, Ramin; Polson, Matthew Ian James; Houlihan, Joanna C.C.; Wikaira, Jan L.; Hartshorn, Richard M.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.2797 ± 0.0002 Å
• b: 19.2548 ± 0.0004 Å
• c: 12.9988 ± 0.0003 Å
• α: 90°
• β: 109.284 ± 0.002°
• γ: 90°
• Cell volume: 2428.54 ± 0.09 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 8
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No