Information card for entry 7251588

Structure parameters

• Formula: C72 H101 B F20 N12 P4 U
• Calculated formula: C72 H101 B F20 N12 P4 U
• Title of publication: An–Imidophosphorane (An = U–Pu) Bond Covalency and Proton-Coupled Electron Transfer Thermodynamics Driven by Orbital Energy Matching
• Authors of publication: Studvick, Chad Michael; Dey, Sourav; Engle, Kaitlyn S.; Niklas, Julie; Sprosty, Jonah W.; La Pierre, Henry Storms; Popov, Ivan A.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2026
• a: 13.3244 ± 0.0011 Å
• b: 15.4347 ± 0.0014 Å
• c: 39.283 ± 0.003 Å
• α: 90°
• β: 96.377 ± 0.003°
• γ: 90°
• Cell volume: 8028.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No