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Information card for entry 1556637
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| Coordinates | 1556637.cif |
|---|---|
| Structure factors | 1556637.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1,3,3-Tetraethyl-5-nitroisoindoline |
|---|---|
| Formula | C16 H24 N2 O2 |
| Calculated formula | C16 H24 N2 O2 |
| SMILES | C1(NC(CC)(CC)c2cc(ccc12)N(=O)=O)(CC)CC |
| Title of publication | 1,1,3,3-Tetraethyl-5-nitroisoindoline |
| Authors of publication | Tapmeyer, Lukas; Beske, Maurice; Plackmeyer, Jörn |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | x191629 |
| a | 9.0277 ± 0.0006 Å |
| b | 19.9356 ± 0.0013 Å |
| c | 9.4811 ± 0.0007 Å |
| α | 90° |
| β | 116.169 ± 0.002° |
| γ | 90° |
| Cell volume | 1531.43 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245313 (current) | 2019-12-18 | cif/ hkl/ Adding structures of 1556637 via cif-deposit CGI script. |
1556637.cif 1556637.hkl |
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Users of the data should acknowledge the original authors of the
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