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Information card for entry 7240584
Preview
| Coordinates | 7240584.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H12 N4 O4 Se |
|---|---|
| Calculated formula | C19 H12 N4 O4 Se |
| Title of publication | Thermal conversion of a pyridine solvate to a de-solvate facilitated by rearrangement of chalcogen bonds. The solvate and non-solvate structures of N-(2-nitro-4-(3-oxobenzo[d][1,2]selenazol-2(3H)-yl)phenyl)picolinamide |
| Authors of publication | Fellowes, Thomas; van Koeverden, Martin P.; White, Jonathan |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 12.652 ± 0.003 Å |
| b | 7.525 ± 0.0015 Å |
| c | 34.367 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3272 ± 1.2 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1641 |
| Weighted residual factors for all reflections included in the refinement | 0.1802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.82656 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252419 (current) | 2020-05-28 | cif/ Adding structures of 7240583, 7240584 via cif-deposit CGI script. |
7240584.cif |
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