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Information card for entry 7111778
Preview
| Coordinates | 7111778.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32.5 H32 Cl2 Li2 O22.5 |
|---|---|
| Calculated formula | C31.5 H30 Cl2 Li2 O21.5 |
| SMILES | [Li]123([O](=C4C=C(OC5=C4C(=[O]3)C=C(O5)C)C)[Li]3([O]1=C1C=C(OC4=C1C(=[O]2)C=C(O4)C)C)[O]=C1C2=C(OC(=C1)C)OC(=CC2=[O]3)C)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC |
| Title of publication | Synthesis and structural characterization of a fused bispyrone and preparation of the first metal bispyrylium complexes |
| Authors of publication | Waynant, Kristopher V.; White, James D.; Zakharov, Lev |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 29 |
| Pages of publication | 5304 - 5306 |
| a | 13.6532 ± 0.0018 Å |
| b | 15.954 ± 0.002 Å |
| c | 18.398 ± 0.002 Å |
| α | 79.69 ± 0.002° |
| β | 87.173 ± 0.002° |
| γ | 76.39 ± 0.002° |
| Cell volume | 3832 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0898 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1523 |
| Weighted residual factors for all reflections included in the refinement | 0.1691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189178 (current) | 2016-12-17 | cif/7/11/ (antanas@echidna.ibt.lt) Marking attached hydrogens atoms in entries 7111773, 7111778. |
7111778.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7111778.cif |
| 96773 | 2014-01-29 | cif/ Adding structures of 7111773, 7111774, 7111775, 7111776, 7111777, 7111778, 7111779, 7111780, 7111781, 7111782, 7111783 via cif-deposit CGI script. |
7111778.cif |
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Users of the data should acknowledge the original authors of the
structural data.