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Information card for entry 7217141
Preview
| Coordinates | 7217141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 F2 N7 O6 S |
|---|---|
| Calculated formula | C12 H13 F2 N7 O6 S |
| SMILES | S1(=O)([O-])OC(=CC(=O)N=1)C.Fc1c([nH+]c(=O)[nH]c1)N.Fc1c(nc(=O)[nH]c1)N |
| Title of publication | 2 : 1 5-Fluorocytosine–acesulfame CAB cocrystal and 1 : 1 5-fluorocytosine–acesulfame salt hydrate with enhanced stability against hydration |
| Authors of publication | Wang, Lin; Wen, Xiaonan; Li, Ping; Wang, Jianming; Yang, Ping; Zhang, Hailu; Deng, Zongwu |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 36 |
| Pages of publication | 8537 |
| a | 7.2613 ± 0.0002 Å |
| b | 10.5289 ± 0.0003 Å |
| c | 11.6662 ± 0.0004 Å |
| α | 66.818 ± 0.0011° |
| β | 82.022 ± 0.0012° |
| γ | 78.567 ± 0.0012° |
| Cell volume | 801.81 ± 0.04 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217141.cif |
| 180502 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71. |
7217141.cif |
| 123413 | 2014-09-08 | cif/ Updating files of 7217140, 7217141 Original log message: Adding full bibliography for 7217140--7217141.cif. |
7217141.cif |
| 120474 | 2014-07-16 | cif/ Adding structures of 7217140, 7217141 via cif-deposit CGI script. |
7217141.cif |
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