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Information card for entry 2021192
Preview
| Coordinates | 2021192.cif |
|---|---|
| Structure factors | 2021192.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Furan-2,5-dicarboxylic acid dimethylformamide disolvate |
|---|---|
| Formula | C12 H18 N2 O7 |
| Calculated formula | C12 H18 N2 O7 |
| SMILES | o1c(ccc1C(=O)O)C(=O)O.O=CN(C)C.O=CN(C)C |
| Title of publication | Two furan-2,5-dicarboxylic acid solvates crystallized from dimethylformamide and dimethyl sulfoxide |
| Authors of publication | Mao, Yimin; Zavalij, Peter Y. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 986 - 990 |
| a | 7.5583 ± 0.0007 Å |
| b | 12.7016 ± 0.0011 Å |
| c | 15.7903 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1515.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209309 (current) | 2018-07-31 | cif/ hkl/ Adding structures of 2021192, 2021193 via cif-deposit CGI script. |
2021192.cif 2021192.hkl |
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Users of the data should acknowledge the original authors of the
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