Information card for entry 7713237

Structure parameters

• Chemical name: (2,2'-[4,10-bis(2-hydroxypropyl)-1,4,7,10-tetraazadodecanane-1,7-diyl]diacetamide)cobalt(II) tetrachloridocobaltate monohydrate mono(acetonitrile) solvate
• Formula: C40 H86 Cl8 Co4 N14 O10
• Calculated formula: C40 H86 Cl8 Co4 N14 O10
• 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: 16.8813 ± 0.0008 Å
• b: 18.4751 ± 0.0009 Å
• c: 20.4087 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6365.1 ± 0.5 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: 0.0505
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No