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Information card for entry 2204194
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| Coordinates | 2204194.cif |
|---|---|
| Structure factors | 2204194.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl N,N'-(1,2-phenylene)dicarbamate |
|---|---|
| Formula | C10 H12 N2 O4 |
| Calculated formula | C10 H12 N2 O4 |
| SMILES | O=C(OC)Nc1c(NC(=O)OC)cccc1 |
| Title of publication | Dimethyl <i>N,N</i>'-(1,2-phenylene)dicarbamate |
| Authors of publication | Efrén V. García-Báez; Beatriz A. López-Romero; Francisco J. Martínez-Martínez; Herbert Höpfl; Itzia I. Padilla-Martínez |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 9 |
| Pages of publication | o1488 - o1490 |
| a | 9.3056 ± 0.0019 Å |
| b | 4.84 ± 0.001 Å |
| c | 11.843 ± 0.002 Å |
| α | 90° |
| β | 100.181 ± 0.003° |
| γ | 90° |
| Cell volume | 525 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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