Information card for entry 7128389

Structure parameters

• Formula: B Ba2 Cl S3
• Calculated formula: B Ba2 Cl S3
• Title of publication: Ba₂BS₃Cl and Ba₅B₂S₈Cl₂: first alkaline-earth metal thioborate halides with [BS₃] units.
• Authors of publication: Zhou, Jiazheng; Chu, Yu; Li, Junjie; Pan, Shilie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 52
• Pages of publication: 6440 - 6443
• a: 8.617 ± 0.002 Å
• b: 8.999 ± 0.003 Å
• c: 9.323 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 722.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No