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Information card for entry 1558009
Preview
| Coordinates | 1558009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 Br N3 O2 |
|---|---|
| Calculated formula | C12 H14 Br N3 O2 |
| SMILES | Brc1ccc(c2nc([nH]n2)CCCCOO)cc1 |
| Title of publication | Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide |
| Authors of publication | Bolotin, Dmitrii S.; Il’in, Mikhail V.; Suslonov, Vitalii V.; Novikov, Alexander S. |
| Journal of publication | Symmetry |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 637 |
| a | 17.4894 ± 0.0005 Å |
| b | 7.242 ± 0.00017 Å |
| c | 20.4992 ± 0.0005 Å |
| α | 90° |
| β | 106.179 ± 0.003° |
| γ | 90° |
| Cell volume | 2493.56 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251784 (current) | 2020-05-06 | cif/ Adding structures of 1558009 via cif-deposit CGI script. |
1558009.cif |
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