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Information card for entry 2104167
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| Coordinates | 2104167.cif |
|---|---|
| Structure factors | 2104167.hkl |
| Original IUCr paper | HTML |
| Formula | C8 H8 N2 O4 |
|---|---|
| Calculated formula | C8 H8 N2 O4 |
| Title of publication | Role of the <i>gauche</i> effect and local 1,3-dipole‒dipole interactions in stabilizing an unusual conformation of tartarodinitriles |
| Authors of publication | Rychlewska, Urszula; Waścinska, Natalia; Warżajtis, Beata; Gawroński, Jacek |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2008 |
| Journal volume | 64 |
| Journal issue | 4 |
| Pages of publication | 497 - 503 |
| a | 12.451 ± 0.0004 Å |
| b | 8.5089 ± 0.0003 Å |
| c | 18.0764 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1915.09 ± 0.11 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.