Information card for entry 7703126

Structure parameters

• Chemical name: (2,2',2'',2'''-(1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetrayl)tetraacetamide)-cobalt(ii) dithiocyanate.
• Formula: C20 H36 Co N10 O4 S2
• Calculated formula: C20 H36 Co N10 O4 S2
• Title of publication: Isomeric Co(ii) paraCEST agents as pH responsive MRI probes.
• Authors of publication: Bond, Christopher J.; Cineus, Roy; Nazarenko, Alexander Y.; Spernyak, Joseph A.; Morrow, Janet R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 2
• Pages of publication: 279 - 284
• a: 8.7005 ± 0.0006 Å
• b: 12.9672 ± 0.0011 Å
• c: 11.9397 ± 0.0011 Å
• α: 90°
• β: 104.61 ± 0.003°
• γ: 90°
• Cell volume: 1303.49 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.036
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No