Information card for entry 7708555

Structure parameters

• Formula: C20 Ba5 Br10 F20 O27
• Calculated formula: C20 Ba5 Br10 F20 O27
• Title of publication: Expanding the synthetic toolbox to access pristine and rare-earth-doped BaFBr nanocrystals.
• Authors of publication: Dhanapala, B. Dulani; Munasinghe, Hashini N.; Dissanayake, K. Tauni; Suescun, Leopoldo; Rabuffetti, Federico A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• a: 13.7278 ± 0.0005 Å
• b: 19.6616 ± 0.0009 Å
• c: 21.5689 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5821.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No