Information card for entry 7703127

Structure parameters

• Chemical name: (2,2',2'',2'''-(1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetrayl)tetraacetamide)-cobalt(ii) tetrathiocyanatocobaltate trihydrate.
• Formula: C22 H42 Co2 N12 O7 S4
• Calculated formula: C22 H42 Co2 N12 O7 S4
• 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: 10.0766 ± 0.0005 Å
• b: 10.7225 ± 0.0006 Å
• c: 17.5231 ± 0.0009 Å
• α: 75.03 ± 0.002°
• β: 74.215 ± 0.002°
• γ: 82.412 ± 0.002°
• Cell volume: 1756.18 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No