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Information card for entry 1556989
Preview
| Coordinates | 1556989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H9 N4 O4 P S2 |
|---|---|
| Calculated formula | C6 H9 N4 O4 P S2 |
| SMILES | s1cc(nc1N)c1[nH+]c(sc1)N.P(=O)([O-])(O)O |
| Title of publication | Highly Proton-Conducting Mixed Proton-Transferred [(H2PO4‒)(H3PO4)]∞Networks Supported by 2,2′-Diaminobithiazolium in Crystals |
| Authors of publication | Yuan, Guohao; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2020 |
| a | 13.8433 ± 0.0004 Å |
| b | 10.0451 ± 0.0002 Å |
| c | 8.1208 ± 0.0003 Å |
| α | 90° |
| β | 95.19 ± 0.002° |
| γ | 90° |
| Cell volume | 1124.63 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246716 (current) | 2020-01-11 | cif/ Adding structures of 1556989 via cif-deposit CGI script. |
1556989.cif |
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Users of the data should acknowledge the original authors of the
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