Information card for entry 7713235

Structure parameters

• Chemical name: 1,1?-(1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(propan-2-ol)cobalt(II) tetrachloridocobaltate
• Formula: C14 H32 Cl4 Co2 N4 O2
• Calculated formula: C14 H32 Cl4 Co2 N4 O2
• SMILES: [Co]12345[OH][C@H](C[N]62CC[NH]3CC[N]4(CC[NH]5CC6)C[C@@H]([OH]1)C)C.[Co](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Co(II) complexes of tetraazamacrocycles appended with amide or hydroxypropyl groups as paraCEST agents
• Authors of publication: Raymond, Jaclyn; Abozeid, Samira M.; Sokolow, Gregory Evan; Bond, Christopher J.; Yap, Constance E.; Nazarenko, Alexander Y.; Morrow, Janet
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.8 ± 0.0009 Å
• b: 13.739 ± 0.0014 Å
• c: 15.4056 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2285.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No