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Information card for entry 2021021
Preview
| Coordinates | 2021021.cif |
|---|---|
| Structure factors | 2021021.hkl |
| Original IUCr paper | HTML |
| Common name | Cytosinium 6-chloronicotinate |
|---|---|
| Chemical name | Cytosinium 6-chloropyridine-3-carboxylate |
| Formula | C10 H11 Cl N4 O4 |
| Calculated formula | C10 H11 Cl N4 O4 |
| SMILES | Clc1ccc(cn1)C(=O)[O-].O=c1[nH+]ccc([nH]1)N.O |
| Title of publication | Supramolecular architectures in cytosinium 6-chloronicotinate monohydrate and 5-bromo-6-methylisocytosinium hydrogen sulfate |
| Authors of publication | Swinton Darious, Robert; Jasmine, Nithianantham Jeeva; Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 19.5314 ± 0.0012 Å |
| b | 12.7103 ± 0.001 Å |
| c | 9.8189 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2437.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1572 |
| Weighted residual factors for all reflections included in the refinement | 0.184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206574 (current) | 2018-02-22 | cif/ hkl/ Adding structures of 2021021, 2021022 via cif-deposit CGI script. |
2021021.cif 2021021.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.