Information card for entry 4344566

Structure parameters

• Formula: C36 H60 Cl2 Co N8 O6
• Calculated formula: C36 H60 Cl2 Co N8 O6
• SMILES: C1c2cccc(C)[n]2[Co]2345[N]61CC[N]2(Cc1nc(ccc1)C)CC[N]4(Cc1cccc(C)[n]31)CC[N]5(Cc1nc(ccc1)C)CC6.O.O.O.O.[Cl-].O.O.[Cl-]
• Title of publication: Six-coordinate Iron(II) and Cobalt(II) paraSHIFT Agents for Measuring Temperature by Magnetic Resonance Spectroscopy.
• Authors of publication: Tsitovich, Pavel B.; Cox, Jordan M.; Benedict, Jason B.; Morrow, Janet R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 700 - 716
• a: 11.3586 ± 0.0007 Å
• b: 14.8399 ± 0.001 Å
• c: 24.1643 ± 0.0016 Å
• α: 90°
• β: 98.4869 ± 0.001°
• γ: 90°
• Cell volume: 4028.5 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No