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Information card for entry 1543253
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| Coordinates | 1543253.cif |
|---|---|
| Structure factors | 1543253.hkl |
| Original IUCr paper | HTML |
| Common name | Benzimidazolium <i>L</i>-aspartate |
|---|---|
| Chemical name | 1<i>H</i>-benzo[<i>d</i>]imidazol-3-ium 2-azaniumylsuccinate |
| Formula | C11 H13 N3 O4 |
| Calculated formula | C11 H13 N3 O4 |
| SMILES | c1[nH]c2ccccc2[nH+]1.C(=O)(C[C@@H](C(=O)[O-])[NH3+])[O-] |
| Title of publication | Benzimidazolium <small>L</small>-aspartate |
| Authors of publication | Amudha, M.; Kumar, P. Praveen; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160677 |
| a | 8.9612 ± 0.0003 Å |
| b | 5.0796 ± 0.0002 Å |
| c | 12.5535 ± 0.0004 Å |
| α | 90° |
| β | 102.438 ± 0.001° |
| γ | 90° |
| Cell volume | 558.02 ± 0.03 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182570 (current) | 2016-05-05 | cif/ hkl/ Adding structures of 1543253 via cif-deposit CGI script. |
1543253.cif 1543253.hkl |
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Users of the data should acknowledge the original authors of the
structural data.