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Information card for entry 7229190
Preview
| Coordinates | 7229190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H13 N3 O4 S |
|---|---|
| Calculated formula | C7 H13 N3 O4 S |
| Title of publication | Synthon trends according to acid strength and geometry in salts of N-heterocyclic bases |
| Authors of publication | Valdo, Ana Karoline Silva Medanha; Sarotti, Ariel Marcelo; Martins, Felipe Terra |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 9.0017 ± 0.0007 Å |
| b | 21.128 ± 0.002 Å |
| c | 11.7627 ± 0.0009 Å |
| α | 90° |
| β | 90.617 ± 0.005° |
| γ | 90° |
| Cell volume | 2237 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1262 |
| Residual factor for significantly intense reflections | 0.0923 |
| Weighted residual factors for significantly intense reflections | 0.2829 |
| Weighted residual factors for all reflections included in the refinement | 0.3268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.274 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201007 (current) | 2017-09-19 | cif/ Adding structures of 7229184, 7229185, 7229186, 7229187, 7229188, 7229189, 7229190, 7229191, 7229192 via cif-deposit CGI script. |
7229190.cif |
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Users of the data should acknowledge the original authors of the
structural data.