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Information card for entry 2009091
Preview
| Coordinates | 2009091.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C62 H36 F6 N6 O14 |
|---|---|
| Calculated formula | C31 H18 F3 N3 O7 |
| SMILES | O=C1N(C(=O)c2cccc3cccc1c23)c1nc(N2C(=O)c3cccc4cccc(c34)C2=O)ccc1.OC(=O)C(F)(F)F.O |
| Title of publication | <i>N</i>,<i>N</i>'-(Pyridine-2,6-diyl)bis(naphthalenedicarboximide) trifluoroacetic acid monohydrate |
| Authors of publication | Kovalevsky, A. Yu.; Shishkin, O. V.; Ponomarev, I. I. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 11 |
| Pages of publication | 1914 - 1915 |
| a | 12.984 ± 0.007 Å |
| b | 13.034 ± 0.005 Å |
| c | 16.749 ± 0.008 Å |
| α | 82.04 ± 0.03° |
| β | 72.31 ± 0.04° |
| γ | 87.45 ± 0.04° |
| Cell volume | 2674 ± 2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.1918 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections | 0.1796 |
| Weighted residual factors for all reflections included in the refinement | 0.1777 |
| Goodness-of-fit parameter for all reflections | 0.883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.