Information card for entry 1571421

Structure parameters

• Formula: C4 H4 N2 O2 S
• Calculated formula: C4 H4 N2 O2 S
• Title of publication: Evolving better solvate electrolytes for lithium secondary batteries.
• Authors of publication: Philippi, Frederik; Middendorf, Maleen; Shigenobu, Keisuke; Matsuyama, Yuna; Palumbo, Oriele; Pugh, David; Sudoh, Taku; Dokko, Kaoru; Watanabe, Masayoshi; Schönhoff, Monika; Shinoda, Wataru; Ueno, Kazuhide
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 7342 - 7358
• a: 5.4317 ± 0.0002 Å
• b: 7.1254 ± 0.0003 Å
• c: 8.5194 ± 0.0003 Å
• α: 95.165 ± 0.003°
• β: 96.669 ± 0.003°
• γ: 104.049 ± 0.003°
• Cell volume: 315.3 ± 0.02 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 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: 0.0314
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No