Information card for entry 7714210

Structure parameters

• Formula: C8 H22 Cl4 Co N4 O3 Zn2
• Calculated formula: C8 H22 Cl4 Co N4 O3 Zn2
• SMILES: [Zn]1(Cl)(Cl)[O]2[Co]345([O]([Zn](Cl)(Cl)O1)CC[NH]3CC[NH2]5)[NH](CC[NH2]4)CC2
• 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: 25.8579 ± 0.0007 Å
• b: 11.1659 ± 0.0003 Å
• c: 13.2095 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3813.94 ± 0.17 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No