Information card for entry 4338413

Structure parameters

• Formula: C16 H28 F6 Fe N4 O11 S2
• Calculated formula: C16 H28 F6 Fe N4 O11 S2
• SMILES: [Fe]123456[O]7CC[O]5CC[N]4(CC[O]1CC[N]6(CC(=[O]2)N)CC7)CC(=[O]3)N.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 14.7589 ± 0.0006 Å
• b: 9.6358 ± 0.0004 Å
• c: 18.4079 ± 0.0008 Å
• α: 90°
• β: 92.5153 ± 0.001°
• γ: 90°
• Cell volume: 2615.34 ± 0.19 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No