Information card for entry 1571165

Structure parameters

• Common name: dabco hydronium tri-bromide
• Chemical name: (1,4-diazabicyclo[2.2.2]octane) hydronium tri-bromide
• Formula: C6 H17 Br3 N2 O
• Calculated formula: C6 H17 Br3 N2 O
• Title of publication: Metal-free enantiomorphic perovskite [dabcoH₂]²⁺[H₃O]⁺Br^- ₃ and its one-dimensional polar polymorph.
• Authors of publication: Budzianowski, Armand; Petřiček, Vaclav; Katrusiak, Andrzej
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: Pt 5
• Pages of publication: 544 - 550
• a: 16.0425 ± 0.0001 Å
• b: 16.0425 ± 0.0001 Å
• c: 7.9666 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1775.61 ± 0.16 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No