Information card for entry 7711162

Structure parameters

• Formula: C17 H24 Cl2 N2 O2 Ru S3
• Calculated formula: C17 H24 Cl2 N2 O2 Ru S3
• SMILES: [Ru]123(Cl)([S]4Cc5[n]2c(ccc5)C[S]1Cc1[n]3c(C4)ccc1)[S](=O)(C)C.[Cl-].OC
• 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: 13.2578 ± 0.0002 Å
• b: 15.5195 ± 0.0002 Å
• c: 10.1768 ± 0.00016 Å
• α: 90°
• β: 93.6059 ± 0.0014°
• γ: 90°
• Cell volume: 2089.78 ± 0.05 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No