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Information card for entry 7054162
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| Coordinates | 7054162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | \6a |
|---|---|
| Chemical name | bis(4-phenylpyridinium) carboxy-propynoate methanol solvate |
| Formula | C27 H24 N2 O5 |
| Calculated formula | C27 H24 N2 O5 |
| SMILES | [nH+]1ccc(cc1)c1ccccc1.O=C([O-])C#CC(=O)[O-].[nH+]1ccc(cc1)c1ccccc1.OC |
| Title of publication | Synthesis and solid-state supramolecular chemistry of a series of pyridinium-derived zwitterions |
| Authors of publication | Loots, Leigh; Haynes, Delia A.; Roex, Tanya le |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2014 |
| Journal volume | 38 |
| Journal issue | 7 |
| Pages of publication | 2778 |
| a | 16.831 ± 0.007 Å |
| b | 7.267 ± 0.003 Å |
| c | 20.065 ± 0.008 Å |
| α | 90° |
| β | 110.56 ± 0.006° |
| γ | 90° |
| Cell volume | 2297.8 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1013 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180095 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/41. |
7054162.cif |
| 119494 | 2014-07-07 | cif/ Updating files of 7054154, 7054155, 7054156, 7054157, 7054158, 7054159, 7054160, 7054161, 7054162, 7054163 Original log message: Adding full bibliography for 7054154--7054163.cif. |
7054162.cif |
| 113071 | 2014-05-08 | cif/ Adding structures of 7054154, 7054155, 7054156, 7054157, 7054158, 7054159, 7054160, 7054161, 7054162, 7054163 via cif-deposit CGI script. |
7054162.cif |
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Users of the data should acknowledge the original authors of the
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