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Information card for entry 2204663
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| Coordinates | 2204663.cif |
|---|---|
| Structure factors | 2204663.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Methoxycarbonyl-2-methyl-1H-benzimidazol-3-ium nitrate hemihydrate |
|---|---|
| Formula | C10 H12 N3 O5.5 |
| Calculated formula | C10 H12 N3 O5.5 |
| SMILES | O.O=C(OC)c1ccc2[nH]c([nH+]c2c1)C.O=N(=O)[O-] |
| Title of publication | 6-Methoxycarbonyl-2-methyl-1<i>H</i>-benzimidazol-3-ium nitrate hemihydrate |
| Authors of publication | Cai-Feng Ding; Shu-Sheng Zhang; Xue-Mei Li; Hong Xu; Ping-Kai Ouyang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 12 |
| Pages of publication | o2441 - o2443 |
| a | 7.9107 ± 0.0006 Å |
| b | 21.5276 ± 0.0017 Å |
| c | 14.2691 ± 0.0011 Å |
| α | 90° |
| β | 94.573 ± 0.002° |
| γ | 90° |
| Cell volume | 2422.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1924 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1911 |
| Weighted residual factors for all reflections included in the refinement | 0.2486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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