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Information card for entry 1566403
Preview
| Coordinates | 1566403.cif |
|---|---|
| Structure factors | 1566403.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-aminobenzimidazolium) sulfate monohydrate |
|---|---|
| Formula | C14 H18 N6 O5 S |
| Calculated formula | C14 H18 N6 O5 S |
| SMILES | c1([nH]c2ccccc2[nH+]1)N.c1([nH]c2ccccc2[nH+]1)N.O=S(=O)([O-])[O-].O |
| Title of publication | Bis(2-aminobenzimidazolium) sulfate monohydrate |
| Authors of publication | Peña Hueso, Adrian; Esparza Ruiz, Adriana; Flores Parra, Angelina |
| Journal of publication | IUCrData |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | x220172 |
| a | 12.1115 ± 0.0002 Å |
| b | 10.6282 ± 0.0002 Å |
| c | 17.4772 ± 0.0003 Å |
| α | 90° |
| β | 127.723 ± 0.001° |
| γ | 90° |
| Cell volume | 1779.48 ± 0.06 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0922 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for all reflections | 0.1178 |
| Weighted residual factors for significantly intense reflections | 0.0496 |
| Weighted residual factors for all reflections included in the refinement | 0.0496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0344 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273128 (current) | 2022-02-23 | cif/ hkl/ Adding structures of 1566403 via cif-deposit CGI script. |
1566403.cif 1566403.hkl |
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Users of the data should acknowledge the original authors of the
structural data.