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Information card for entry 2022833
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| Coordinates | 2022833.cif |
|---|---|
| Structure factors | 2022833.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285640 (current) | 2023-08-12 | cif/ hkl/ Adding structures of 2022833 via cif-deposit CGI script. |
2022833.cif 2022833.hkl |
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