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Information card for entry 2108438
Preview
| Coordinates | 2108438.cif |
|---|---|
| Structure factors | 2108438.hkl |
| Original paper (by DOI) | HTML |
| Formula | C7 H15 N13 O S |
|---|---|
| Calculated formula | C7 H15 N13 O S |
| SMILES | O.[S-]C#N.n1c(nc(nc1N)N)N.c1(nc(nc([nH+]1)N)N)N |
| Title of publication | Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN |
| Authors of publication | Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| a | 11.1348 ± 0.0009 Å |
| b | 12.1287 ± 0.0011 Å |
| c | 13.1868 ± 0.0012 Å |
| α | 63.474 ± 0.006° |
| β | 71.339 ± 0.007° |
| γ | 63.549 ± 0.006° |
| Cell volume | 1410.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.2152 |
| Weighted residual factors for all reflections included in the refinement | 0.2293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216135 (current) | 2019-06-20 | cif/ hkl/ Adding structures of 2108434, 2108435, 2108436, 2108437, 2108438 via cif-deposit CGI script. |
2108438.cif 2108438.hkl |
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Users of the data should acknowledge the original authors of the
structural data.