Information card for entry 4338414

Structure parameters

• Formula: C16 H30 F6 N4 Ni O12 S2
• Calculated formula: C16 H30 F6 N4 Ni O12 S2
• 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: 11.6016 ± 0.0006 Å
• b: 23.6949 ± 0.0011 Å
• c: 20.8143 ± 0.001 Å
• α: 90°
• β: 95.401 ± 0.0014°
• γ: 90°
• Cell volume: 5696.4 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No