Information card for entry 1575482

Structure parameters

• Chemical name: bis(adiponitrile)lithium hexafluorophosphate
• Formula: C12 H16 I Li N4
• Calculated formula: C12 H16 I Li N4
• Title of publication: Grain Boundary Tuning Determines Iodide and Lithium-Ion Migration in a Solid Adiponitrile-LiI Molecular Crystal Electrolyte
• Authors of publication: Paul, Shujit Chandra; Goddard III, William A.; Zdilla, Michael J.; Prakash, Prabhat; Wunder, Stephanie Louisa
• Journal of publication: Materials Horizons
• Year of publication: 2025
• a: 20.4001 ± 0.0008 Å
• b: 12.3504 ± 0.0005 Å
• c: 12.3248 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3105.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No