Information card for entry 4003000

Structure parameters

• Formula: C20 H14 Ba5 Cl10 F20 O27
• Calculated formula: C20 Ba5 Cl10 F20 O27
• Title of publication: Accessing Mixed-Halide Upconverters Using Heterohaloacetate Precursors
• Authors of publication: Dissanayake, K. Tauni; Amarasinghe, Dinesh K.; Suescun, Leopoldo; Rabuffetti, Federico A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 6262
• a: 13.739 ± 0.0013 Å
• b: 19.3401 ± 0.0019 Å
• c: 21.343 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5671.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No