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Information card for entry 8104754
Preview
| Coordinates | 8104754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H14 Br2 N2 |
|---|---|
| Calculated formula | C8 H14 Br2 N2 |
| SMILES | [Br-].[Br-].[NH3+]Cc1cccc(c1)C[NH3+] |
| Title of publication | The twinned crystal structure of 1,3-phenylenedimethanaminium dibromide, C8H14Br2N2 |
| Authors of publication | Brandt, Niklas; Reiss, Guido J. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 3 |
| Pages of publication | 519 - 521 |
| a | 9.0331 ± 0.0009 Å |
| b | 13.4475 ± 0.0014 Å |
| c | 27.586 ± 0.003 Å |
| α | 90° |
| β | 94.879 ± 0.009° |
| γ | 90° |
| Cell volume | 3338.8 ± 0.6 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 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 | 0.1025 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.565 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273691 (current) | 2022-03-15 | cif/ Adding structures of 8104754 via cif-deposit CGI script. |
8104754.cif |
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Users of the data should acknowledge the original authors of the
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