Information card for entry 1559013

Structure parameters

• Chemical name: hydrotris(3-phenyl-5-methylpyrazolyl)borate iron triphenylstannide
• Formula: C54 H49 B Fe N6 Sn
• Calculated formula: C48 H43 B Fe N6 Sn
• SMILES: [BH]12n3c(C)cc(c4ccccc4)[n]3[Fe]([Sn](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3c(cc(C)n13)c1ccccc1)[n]1c(cc(C)n21)c1ccccc1
• Title of publication: Orbital energy mismatch engenders high-spin ground states in heterobimetallic complexes
• Authors of publication: Coste, Scott C.; Pearson, Tyler J.; Altman, Alison B.; Klein, Ryan A.; Finney, Brian A.; Hu, Michael Y.; Alp, E. Ercan; Vlaisavljevich, Bess; Freedman, Danna E.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.3722 ± 0.0002 Å
• b: 12.3722 ± 0.0002 Å
• c: 48.7964 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6468.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No