Information card for entry 1553644

Structure parameters

• Formula: C26 H31.5 B2 F10 Fe N6.5
• Calculated formula: C26 H31.5 B2 F10 Fe N6.5
• 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: 11.4603 ± 0.0007 Å
• b: 14.9231 ± 0.0008 Å
• c: 18.6992 ± 0.0011 Å
• α: 110.254 ± 0.003°
• β: 106.434 ± 0.003°
• γ: 91.133 ± 0.003°
• Cell volume: 2853 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No