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Information card for entry 2020899
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| Coordinates | 2020899.cif |
|---|---|
| Structure factors | 2020899.hkl |
| Original IUCr paper | HTML |
| Common name | Adiponitrile |
|---|---|
| Chemical name | Hexane-1,6-dinitrile |
| Formula | C6 H8 N2 |
| Calculated formula | C6 H8 N2 |
| SMILES | N#CCCCCC#N |
| Title of publication | Adiponitrile at 100K |
| Authors of publication | Seidel, Rüdiger W.; Goddard, Richard; Nöthling, Nils; Lehmann, Christian W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 11 |
| Pages of publication | 937 - 940 |
| a | 4.5031 ± 0.0011 Å |
| b | 6.586 ± 0.0016 Å |
| c | 10.572 ± 0.003 Å |
| α | 90° |
| β | 96.54 ± 0.006° |
| γ | 90° |
| Cell volume | 311.5 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205302 (current) | 2018-01-17 | cif/ hkl/ Adding structures of 2020899 via cif-deposit CGI script. |
2020899.cif 2020899.hkl |
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Users of the data should acknowledge the original authors of the
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