Information card for entry 1559011

Structure parameters

• Chemical name: hydrotris(3-phenyl-5-methylpyrazolyl)borate zinc(II) chloride
• Formula: C30 H28 B Cl N6 Zn
• Calculated formula: C30 H28 B Cl N6 Zn
• SMILES: [Zn]12(Cl)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)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: 11.0364 ± 0.0008 Å
• b: 15.2242 ± 0.0013 Å
• c: 16.1001 ± 0.0013 Å
• α: 90°
• β: 94.548 ± 0.002°
• γ: 90°
• Cell volume: 2696.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.11 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No