Information card for entry 2022833

Structure parameters

• Chemical name: (Carboxymethyl)triethylazanium bromide–2-(triethylazaniumyl)acetate (1/1)
• Formula: C16 H35 Br N2 O4
• Calculated formula: C16 H35 Br N2 O4
• Title of publication: Crystal structure of a (carboxymethyl)triethylazanium bromide–2-(triethylazaniumyl)acetate (1/1) hydrogen-bonded dimer
• Authors of publication: Carlson, Faith M.; Staples, Richard J.; Biros, Shannon M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• a: 12.6692 ± 0.0004 Å
• b: 7.0967 ± 0.0003 Å
• c: 22.3413 ± 0.0009 Å
• α: 90°
• β: 103.022 ± 0.004°
• γ: 90°
• Cell volume: 1957.04 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes