Information card for entry 7711157

Structure parameters

• Formula: C20 H20 F6 N4 O6 Ru S4
• Calculated formula: C20 H20 F6 N4 O6 Ru S4
• SMILES: [Ru]123([S]4Cc5[n]2c(ccc5)C[S]1Cc1[n]3c(C4)ccc1)([N]#CC)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Wide band gap thiophosphates ASrPS4 (A=Li, Na, K, Rb, Cs): cation size effect induced successive structure transformation
• Authors of publication: Huang, Yi; Huang, Junben; Zhang, Yong
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.1327 ± 0.0011 Å
• b: 22.4258 ± 0.0017 Å
• c: 11.9189 ± 0.0012 Å
• α: 90°
• β: 113.247 ± 0.012°
• γ: 90°
• Cell volume: 2734.1 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0718
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No