Information card for entry 1553646

Structure parameters

• Formula: C24 H27 B2 F11 Fe N6
• Calculated formula: C24 H27 B2 F11 Fe N6
• Title of publication: Spin-crossover and high-spin iron(ii) complexes as chemical shift ¹⁹F magnetic resonance thermometers.
• Authors of publication: Thorarinsdottir, Agnes E.; Gaudette, Alexandra I.; Harris, T. David
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2448 - 2456
• a: 16.8376 ± 0.0005 Å
• b: 16.8376 ± 0.0005 Å
• c: 7.8829 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1935.43 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.08 K
• Number of distinct elements: 6
• Space group number: 143
• Hermann-Mauguin space group symbol: P 3
• Hall space group symbol: P 3
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No