Information card for entry 1553647

Structure parameters

• Formula: C27 H33 B2 F11 N6 Zn
• Calculated formula: C27 H33 B2 F10.9999 N6 Zn
• 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: 29.282 ± 0.0008 Å
• b: 29.282 ± 0.0008 Å
• c: 29.282 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25107.4 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.08 K
• Number of distinct elements: 6
• Space group number: 219
• Hermann-Mauguin space group symbol: F -4 3 c
• Hall space group symbol: F -4a 2 3
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No