Information card for entry 7714206

Structure parameters

• Formula: C8 H23 Co I2 N4 O2
• Calculated formula: C8 H23 Co I2 N4 O2
• SMILES: [I-].[Co]1234(OCC[NH]4CC[NH2]1)[OH]CC[NH]2CC[NH2]3.[I-]
• 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: 14.0248 ± 0.0003 Å
• b: 9.5014 ± 0.0002 Å
• c: 11.3201 ± 0.0002 Å
• α: 90°
• β: 102.667 ± 0.002°
• γ: 90°
• Cell volume: 1471.75 ± 0.05 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No