Information card for entry 1576113

Structure parameters

• Formula: C28 H40 B4 Hf
• Calculated formula: C28 H40 B4 Hf
• Title of publication: Direct measurement of covalent three-center, two-electron M-H-B bonding in Zr and Hf borohydrides using B K-edge XAS.
• Authors of publication: Hansen, Hannah M.; Zgrabik, Joshua C.; Zacher, 3rd, Peter A; Schuely, Jacob J.; Amano, Emily M.; Yang, Mai Yer; Unruh, Daniel K.; Zuin, Lucia; Keith, Jason M.; Daly, Scott R.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 22333 - 22347
• a: 5.6539 ± 0.0004 Å
• b: 14.0343 ± 0.0009 Å
• c: 17.6063 ± 0.0009 Å
• α: 100.023 ± 0.002°
• β: 93.296 ± 0.002°
• γ: 99.554 ± 0.002°
• Cell volume: 1351.25 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No