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Information card for entry 4516443
Preview
| Coordinates | 4516443.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H22 N4 O4 S |
|---|---|
| Calculated formula | C11 H22 N4 O4 S |
| SMILES | S=C(NC(=[NH2+])N)N.O=C([O-])CCCCCCCC(=O)O |
| Title of publication | Diversity in Supramolecular Solid-State Architecture Formed by Self-Assembly of 1-(Diaminomethylene)thiourea and Aliphatic Dicarboxylic Acids |
| Authors of publication | Janczak, Jan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 5097 |
| a | 5.3064 ± 0.0012 Å |
| b | 9.9344 ± 0.0016 Å |
| c | 14.382 ± 0.002 Å |
| α | 92.733 ± 0.013° |
| β | 99.956 ± 0.016° |
| γ | 93.509 ± 0.016° |
| Cell volume | 744 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.2396 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231322 (current) | 2019-11-22 | cif/ Adding structures of 4516443 via cif-deposit CGI script. |
4516443.cif |
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Users of the data should acknowledge the original authors of the
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