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Information card for entry 1572327
Preview
| Coordinates | 1572327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44.1 H49.89 Br3 N6 |
|---|---|
| Calculated formula | C44.097 H49.893 Br3 N6 |
| Title of publication | Dynamic and solid-state behaviour of bromoisotrianglimine. |
| Authors of publication | Scholes, Abbie M.; Kershaw Cook, Laurence J.; Szczypiński, Filip T; Luzyanin, Konstantin V.; Egleston, Benjamin D.; Greenaway, Rebecca L.; Slater, Anna G. |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 35 |
| Pages of publication | 14254 - 14263 |
| a | 23.6941 ± 0.0011 Å |
| b | 14.3036 ± 0.0007 Å |
| c | 27.0164 ± 0.0013 Å |
| α | 90° |
| β | 101.598 ± 0.004° |
| γ | 90° |
| Cell volume | 8969.2 ± 0.8 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.1507 |
| Residual factor for significantly intense reflections | 0.0942 |
| Weighted residual factors for significantly intense reflections | 0.2224 |
| Weighted residual factors for all reflections included in the refinement | 0.2449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295194 (current) | 2024-10-06 | cif/ Updating files of 1572326, 1572327, 1572328, 1572329, 1572330, 1572331, 1572332, 1572333, 1572334, 1572335 Original log message: Adding full bibliography for 1572326--1572335.cif. |
1572327.cif |
| 294099 | 2024-08-14 | cif/ Adding structures of 1572326, 1572327, 1572328, 1572329, 1572330, 1572331, 1572332, 1572333, 1572334, 1572335 via cif-deposit CGI script. |
1572327.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.