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Information card for entry 2312700
Preview
| Coordinates | 2312700.cif |
|---|---|
| Structure factors | 2312700.hkl |
| Original IUCr paper | HTML |
| Formula | C13 H12 F N3 O5 |
|---|---|
| Calculated formula | C13 H12 F N3 O5 |
| Title of publication | Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability. |
| Authors of publication | Kanagavel, Manimurugan; Balasubramanian, Sridhar; Nechipadappu, Sunil Kumar |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 6 |
| Pages of publication | 793 - 806 |
| a | 6.5047 ± 0.0002 Å |
| b | 7.171 ± 0.0002 Å |
| c | 13.9389 ± 0.0004 Å |
| α | 81.8901 ± 0.0009° |
| β | 81.0672 ± 0.0009° |
| γ | 86.6887 ± 0.0009° |
| Cell volume | 635.45 ± 0.03 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296755 (current) | 2024-12-07 | cif/ Updating files of 2312700, 2312701, 2312702, 2312703, 2312704 Original log message: Adding full bibliography for 2312700--2312704.cif. |
2312700.cif 2312700.hkl |
| 296194 | 2024-12-03 | cif/ hkl/ Adding structures of 2312700, 2312701, 2312702, 2312703, 2312704 via cif-deposit CGI script. |
2312700.cif 2312700.hkl |
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Users of the data should acknowledge the original authors of the
structural data.