Information card for entry 7713236

Structure parameters

• Formula: C28 H54 Cl2 Co N6 O8
• Calculated formula: C28 H54 Cl2 Co N6 O8
• 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: 10.9214 ± 0.0007 Å
• b: 22.7525 ± 0.0013 Å
• c: 14.3494 ± 0.0009 Å
• α: 90°
• β: 96.926 ± 0.002°
• γ: 90°
• Cell volume: 3539.7 ± 0.4 ų
• Cell temperature: 113.65 K
• Ambient diffraction temperature: 113.65 K
• Number of distinct elements: 6
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No