Information card for entry 4345785

Structure parameters

• Formula: C18 H32 Cl4 Co2 N6 O4
• Calculated formula: C18 H32 Cl4 Co2 N6 O4
• SMILES: [Co]123456[O]7CC[N]3(CC[O]2CC[O]1CC[N]4(CC7)Cc1[nH]cc[n]61)Cc1[nH]cc[n]51.[Co](Cl)(Cl)([Cl-])[Cl-].O
• Title of publication: Imidazole-Appended Macrocyclic Complexes of Fe(II), Co(II), and Ni(II) as ParaCEST Agents.
• Authors of publication: Burns, Patrick J.; Cox, Jordan M.; Morrow, Janet R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 4546 - 4555
• a: 8.6486 ± 0.0003 Å
• b: 12.8515 ± 0.0005 Å
• c: 11.9232 ± 0.0005 Å
• α: 90°
• β: 91.1061 ± 0.0008°
• γ: 90°
• Cell volume: 1324.99 ± 0.09 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No