Information card for entry 1553645

Structure parameters

• Formula: C25 H30 B2 F10 N6 Zn
• Calculated formula: C24.9995 H29.9985 B2 F10.0005 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: 13.6092 ± 0.0004 Å
• b: 14.5112 ± 0.0004 Å
• c: 14.1222 ± 0.0004 Å
• α: 90°
• β: 90.875 ± 0.001°
• γ: 90°
• Cell volume: 2788.61 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.87 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No