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Information card for entry 2108435
Preview
| Coordinates | 2108435.cif |
|---|---|
| Structure factors | 2108435.hkl |
| Original paper (by DOI) | HTML |
| Formula | C10 H16 N18 S |
|---|---|
| Calculated formula | C10 H16 N18 S |
| SMILES | [S-]C#N.n1c(nc(Nc2nc(nc([nH+]2)N)N)nc1N)N.n1c(nc(nc1N)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 | 9.8299 ± 0.0011 Å |
| b | 9.8507 ± 0.0011 Å |
| c | 10.2105 ± 0.0012 Å |
| α | 64.634 ± 0.004° |
| β | 78.716 ± 0.005° |
| γ | 87.703 ± 0.004° |
| Cell volume | 875.04 ± 0.18 Å3 |
| Cell temperature | 15 ± 2 K |
| Ambient diffraction temperature | 15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1615 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.2335 |
| Weighted residual factors for all reflections included in the refinement | 0.2648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.4428 Å |
| 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. |
2108435.cif 2108435.hkl |
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Users of the data should acknowledge the original authors of the
structural data.