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Information card for entry 7208670
Preview
| Coordinates | 7208670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-methyl-1,4-diazabicyclo(2.2.2)octanium bromide dimethanol cocrystal |
|---|---|
| Chemical name | N-methyl-1,4-diazabicyclo[2.2.2]octanium bromide dimethanol cocrystal |
| Formula | C9 H23 Br N2 O2 |
| Calculated formula | C9 H23 Br N2 O2 |
| Title of publication | Remote halogen switch of amine hydrophilicity |
| Authors of publication | Andrzejewski, Michał; Olejniczak, Anna; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 20 |
| Pages of publication | 6374 |
| a | 9.27 ± 0.002 Å |
| b | 6.7304 ± 0.0013 Å |
| c | 9.71 ± 0.004 Å |
| α | 90° |
| β | 107.6 ± 0.04° |
| γ | 90° |
| Cell volume | 577.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 1200000 kPa |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0984 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1434 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180417 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86. |
7208670.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208670.cif |
| 71448 | 2013-01-20 | cif/ Adding structures of 7208670, 7208671, 7208672, 7208673, 7208674 via cif-deposit CGI script. |
7208670.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.