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Information card for entry 1519459
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| Coordinates | 1519459.cif |
|---|
| Formula | C3 H8 Br N Pd |
|---|---|
| Calculated formula | C3 H8 Br N Pd |
| SMILES | [NH3][Pd]12([CH2]=[CH]1C2)Br |
| Title of publication | C3H8BrNPd |
| Authors of publication | Boag, Neil; Coles, Simon J.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2002 |
| Pages of publication | 884 |
| a | 5.9865 ± 0.0002 Å |
| b | 11.5083 ± 0.0004 Å |
| c | 9.1055 ± 0.0003 Å |
| α | 90° |
| β | 98.287 ± 0.001° |
| γ | 90° |
| Cell volume | 620.77 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0343 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519459.cif |
| 136015 | 2015-05-11 | cif/ Adding structures of 1519459 via cif-deposit CGI script. |
1519459.cif |
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Users of the data should acknowledge the original authors of the
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