Information card for entry 4344569

Structure parameters

• Formula: C27 H36 Co N8 O6
• Calculated formula: C27 H36 Co N8 O6
• SMILES: [Co]12345[N]6(Cc7[n]1c(ccc7)C)CC[N]2(Cc1[n]3c(ccc1)C)CC[N]4(Cc1[n]5c(ccc1)C)CC6.O=N(=O)[O-].O=N(=O)[O-]
• 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: 18.3433 ± 0.0007 Å
• b: 18.0221 ± 0.0007 Å
• c: 18.908 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6250.7 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No