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Information card for entry 7242091
Preview
Coordinates | 7242091.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H31 Br N2 |
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Calculated formula | C16 H31 Br N2 |
SMILES | c1cn(c([nH+]1)C)CCCCCCCCCCCC.[Br-] |
Title of publication | Developing design tools for introducing and tuning structural order in ionic liquids |
Authors of publication | Renier, Olivier; Bousrez, Guillaume; Yang, Mei; Hölter, Milena; Mallick, Bert; Smetana, Volodymyr; Mudring, Anja-Verena |
Journal of publication | CrystEngComm |
Year of publication | 2021 |
Journal volume | 23 |
Journal issue | 8 |
Pages of publication | 1785 - 1795 |
a | 6.989 ± 0.0014 Å |
b | 8.308 ± 0.0017 Å |
c | 16.476 ± 0.003 Å |
α | 83.84 ± 0.03° |
β | 78.78 ± 0.03° |
γ | 79.1 ± 0.03° |
Cell volume | 919 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0906 |
Residual factor for significantly intense reflections | 0.0627 |
Weighted residual factors for significantly intense reflections | 0.1562 |
Weighted residual factors for all reflections included in the refinement | 0.1726 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
262553 (current) | 2021-03-05 | cif/ Updating files of 7242091, 7242092, 7242093 Original log message: Adding full bibliography for 7242091--7242093.cif. |
7242091.cif |
260996 | 2021-01-16 | cif/ Adding structures of 7242091, 7242092, 7242093 via cif-deposit CGI script. |
7242091.cif |
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Users of the data should acknowledge the original authors of the
structural data.