Information card for entry 1559014

Structure parameters

• Chemical name: hydrotris(3-phenyl-5-methylpyrazolyl)borate magnanese(II) choride
• Formula: C30 H28 B Cl Mn N6
• Calculated formula: C30 H28 B Cl Mn N6
• SMILES: [BH]12n3c(C)cc(c4ccccc4)[n]3[Mn](Cl)([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: 12.023 ± 0.0013 Å
• b: 12.023 ± 0.0013 Å
• c: 32.558 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4075.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.07 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No