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Information card for entry 7225589
Preview
| Coordinates | 7225589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H23 N4 O10 |
|---|---|
| Calculated formula | C14 H24 N4 O10 |
| Title of publication | Temperature-triggered Order-Disorder Phase Transition in Molecular-Ionic Material N-butyldiethanolammonium Picrate Monohydrate |
| Authors of publication | Khan, Tariq; Asghar, Muhammad Adnan; sun, zhihua; ji, chengmin; li, lina; Zhao, Sangen; Luo, Junhua |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 13.5233 ± 0.0002 Å |
| b | 19.2674 ± 0.0002 Å |
| c | 7.1034 ± 0.0001 Å |
| α | 90° |
| β | 91.585 ± 0.001° |
| γ | 90° |
| Cell volume | 1850.15 ± 0.04 Å3 |
| Cell temperature | 185 ± 2 K |
| Ambient diffraction temperature | 185 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1583 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183708 (current) | 2016-06-18 | cif/ Adding structures of 7225588, 7225589 via cif-deposit CGI script. |
7225589.cif |
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Users of the data should acknowledge the original authors of the
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