Information card for entry 7063228

Structure parameters

• Formula: C24 H61 N4 O12 P3
• Calculated formula: C24 H61 N4 O12 P3
• SMILES: P(=O)([O-])([O-])OP(=O)([O-])OP(=O)(O)[O-].[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.O.O
• Title of publication: Crystal structure and electronic structure calculations of a novel organic triphosphate complex: excellent electrochemical properties with ultra-efficient lithium storage capacity
• Authors of publication: Makhlouf, Jawher; El Bakri, Youness; Bian, Wensheng; Ahsin, Atazaz; Al-Salahi, Rashad; Valkonen, Arto; Smirani, Wajda
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 23
• Pages of publication: 10507 - 10521
• a: 9.7371 ± 0.0002 Å
• b: 12.1048 ± 0.0002 Å
• c: 15.7768 ± 0.0003 Å
• α: 71.092 ± 0.002°
• β: 83.131 ± 0.001°
• γ: 87.29 ± 0.001°
• Cell volume: 1746.5 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No