Information card for entry 4349240

Structure parameters

• Formula: C32 H49 Cl5 Co2 N12 O2
• Calculated formula: C32 H49 Cl5 Co2 N12 O2
• SMILES: [Co]12345[N]6(Cc7[n]4c(N)ccc7)CC[N]1(Cc1[nH+]c(N)ccc1)CC[N]2(Cc1[n]5c(N)ccc1)CC[N]3(Cc1nc(N)ccc1)CC6.[Co](Cl)(Cl)([Cl-])[Cl-].[Cl-].O.O
• Title of publication: Gear Up for a pH Shift: A Responsive Iron(II) 2-Amino-6-picolyl-Appended Macrocyclic paraCEST Agent That Protonates at a Pendent Group.
• Authors of publication: Tsitovich, Pavel B.; Cox, Jordan M.; Spernyak, Joseph A.; Morrow, Janet R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 12001 - 12010
• a: 11.7544 ± 0.0005 Å
• b: 14.9885 ± 0.0006 Å
• c: 23.5529 ± 0.0008 Å
• α: 90°
• β: 93.7293 ± 0.0012°
• γ: 90°
• Cell volume: 4140.8 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No