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Information card for entry 2206745
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| Coordinates | 2206745.cif |
|---|---|
| Structure factors | 2206745.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Benzimidazol-3-ium-2-ylmethyl)(benzimidazol-2-ylmethyl)aminium sulfate |
|---|---|
| Formula | C16 H17 N5 O4 S |
| Calculated formula | C16 H17 N5 O4 S |
| SMILES | S(=O)(=O)([O-])[O-].[nH]1c([nH+]c2c1cccc2)C[NH2+]Cc1[nH]c2c(n1)cccc2 |
| Title of publication | (Benzimidazol-3-ium-2-ylmethyl)(benzimidazol-2-ylmethyl)aminium sulfate |
| Authors of publication | Meng, Xiang-Gao; Mei, Fu-Sheng; Liao, Zhan-Ru |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 9 |
| Pages of publication | o3047 - o3049 |
| a | 8.4723 ± 0.0011 Å |
| b | 13.7762 ± 0.0018 Å |
| c | 14.8752 ± 0.0019 Å |
| α | 90° |
| β | 103.15 ± 0.002° |
| γ | 90° |
| Cell volume | 1690.6 ± 0.4 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0778 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
structural data.