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Information card for entry 2311714
Preview
| Coordinates | 2311714.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C21.5 H22.5 F N8.5 O2.5 |
|---|---|
| Calculated formula | C21.5 H22.5 F N8.5 O2.5 |
| SMILES | c1(ccccc1Cn1c2c(cccn2)c(c2nc(c(c(n2)N)N(C)C(=O)OC)N)n1)F.C(=O)N(C)C |
| Title of publication | Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates. |
| Authors of publication | Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 5 |
| Pages of publication | 891 - 898 |
| a | 10.6703 ± 0.0007 Å |
| b | 13.422 ± 0.0009 Å |
| c | 16.9095 ± 0.0012 Å |
| α | 73.92 ± 0.003° |
| β | 74.788 ± 0.002° |
| γ | 83.294 ± 0.002° |
| Cell volume | 2242.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1646 |
| Residual factor for significantly intense reflections | 0.0852 |
| Weighted residual factors for significantly intense reflections | 0.1896 |
| Weighted residual factors for all reflections included in the refinement | 0.2314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311714.cif |
| 279947 | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2311714.cif |
| 246092 | 2019-12-26 | cif/ Adding structures of 2311712, 2311713, 2311714, 2311715 via cif-deposit CGI script. |
2311714.cif |
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Users of the data should acknowledge the original authors of the
structural data.