Information card for entry 4338412

Structure parameters

• Formula: C14 H32 Cl2 Co N4 O7
• Calculated formula: C14 H32 Cl2 Co N4 O7
• SMILES: C1C[N]23CC[O]4CC[O]5[Co]6734([O]1CC[N]7(CC5)CC(N)=[O]6)[O]=C(C2)N.O.[Cl-].O.[Cl-]
• Title of publication: Seven-Coordinate Co(II), Fe(II) and Six-Coordinate Ni(II) Amide-Appended Macrocyclic Complexes as ParaCEST Agents in Biological Media.
• Authors of publication: Olatunde, Abiola O.; Cox, Jordan M.; Daddario, Michael D.; Spernyak, Joseph A.; Benedict, Jason B.; Morrow, Janet R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8311 - 8321
• a: 7.3537 ± 0.0004 Å
• b: 7.3537 ± 0.0004 Å
• c: 38.8642 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2101.66 ± 0.19 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No