Information card for entry 7250168

Structure parameters

• Formula: C6 H14 Cl3 N2 Na
• Calculated formula: C6 H14 Cl3 N2 Na
• Title of publication: Structures and band gaps of lead-free dabconium-containing hybrid alkali-metal halide perovskites
• Authors of publication: van der Poll, Hendrik J.; Erasmus, Rudolph; Rademeyer, Melanie
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 2545 - 2558
• a: 15.8747 ± 0.0001 Å
• b: 15.8747 ± 0.0001 Å
• c: 21.1921 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4625.04 ± 0.06 ų
• Cell temperature: 149.98 ± 0.1 K
• Ambient diffraction temperature: 149.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No