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Information card for entry 7228391
Preview
| Coordinates | 7228391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 Cl2 N O3 |
|---|---|
| Calculated formula | C10 H13 Cl2 N O3 |
| Title of publication | Order-disorder phase transition induced by proton transfer in a co-crystal of 2,4-dichlorobenzoic Acid and Trimethylamine N- oxide |
| Authors of publication | D'Vries, Richard Fernando; Moreno-Fuquen, Rodolfo; Camps, Ihosvany; Ayala, Alejandro P.; Kennedy, Alan; Reinheimer, Eric W.; Ellena, Javier A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 12.2769 ± 0.0001 Å |
| b | 8.0018 ± 0.0001 Å |
| c | 26.0006 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2554.23 ± 0.04 Å3 |
| Cell temperature | 294.87 ± 0.1 K |
| Ambient diffraction temperature | 294.87 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197546 (current) | 2017-06-06 | cif/ Adding structures of 7228390, 7228391, 7228392, 7228393, 7228394 via cif-deposit CGI script. |
7228391.cif |
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Users of the data should acknowledge the original authors of the
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