Information card for entry 2023173

Structure parameters

• Chemical name: 2-Bromoethylammonium bromide
• Formula: C2 H7 Br2 N
• Calculated formula: C2 H7 Br2 N
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-bromo-ethyl-ammonium bromide - a possible side product upon synthesis of hybrid perovskites.
• Authors of publication: Semenikhin, Oleksandr A.; Shova, Sergiu; Golenya, Irina A.; Naumova, Dina D.; Gural'skiy, Il'ya A.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 738 - 741
• a: 7.8966 ± 0.0004 Å
• b: 8.3394 ± 0.0004 Å
• c: 9.0089 ± 0.0004 Å
• α: 90°
• β: 100.546 ± 0.005°
• γ: 90°
• Cell volume: 583.24 ± 0.05 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No