Information card for entry 1576116

Structure parameters

• Formula: C63 H56 B4 Zr
• Calculated formula: C63 H56 B4 Zr
• 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: 11.4439 ± 0.0005 Å
• b: 14.8148 ± 0.0006 Å
• c: 16.3854 ± 0.0005 Å
• α: 111.293 ± 0.001°
• β: 91.346 ± 0.001°
• γ: 107.027 ± 0.001°
• Cell volume: 2448.46 ± 0.17 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: 0.0548
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No