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Information card for entry 7245186
Preview
| Coordinates | 7245186.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H4 Br N O2 |
|---|---|
| Calculated formula | C8 H4 Br N O2 |
| Title of publication | Crystal structure prediction of N-halide phthalimide compounds: Halogen bond synthon as a touchstone |
| Authors of publication | Momenzadeh Abardeh, Zahrasadat; Salimi, Alireza; Oganov, Artem R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 5.21734 ± 0.00027 Å |
| b | 6.6613 ± 0.00024 Å |
| c | 22.6335 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 786.61 ± 0.06 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| RFsqd | 0.08395 |
| Goodness-of-fit parameter for all reflections | 0.98 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276823 (current) | 2022-07-23 | cif/ Adding structures of 7245186 via cif-deposit CGI script. |
7245186.cif |
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Users of the data should acknowledge the original authors of the
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