Information card for entry 2235919

Structure parameters

• Chemical name: bis(2-bromoethyl)ammonium bromide
• Formula: C4 H10 Br3 N
• Calculated formula: C4 H10 Br3 N
• SMILES: C(C[NH2+]CCBr)Br.[Br-]
• Title of publication: Bis(2-bromoethyl)ammonium bromide
• Authors of publication: Padayachy, Kamentheren; Fernandes, Manuel A.; Marques, Helder M.; de Sousa, Alvaro S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2570 - o2571
• a: 15.8861 ± 0.0013 Å
• b: 7.4891 ± 0.0006 Å
• c: 17.1018 ± 0.0018 Å
• α: 90°
• β: 117.45 ± 0.005°
• γ: 90°
• Cell volume: 1805.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1492
• Residual factor for significantly intense reflections: 0.1073
• Weighted residual factors for significantly intense reflections: 0.2555
• Weighted residual factors for all reflections included in the refinement: 0.2846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes