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Information card for entry 7214444
Preview
| Coordinates | 7214444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,2':6',2''-Terpyridinium picrate |
|---|---|
| Formula | C21 H14 N6 O7 |
| Calculated formula | C21 H14 N6 O7 |
| SMILES | n1ccccc1c1nc(ccc1)c1[nH+]cccc1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts |
| Authors of publication | Chan, Eric J.; Grabowsky, Simon; Harrowfield, Jack M.; Shi, Ming W.; Skelton, Brian W.; Sobolev, Alexandre N.; White, Allan H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 4508 |
| a | 8.27 ± 0.0005 Å |
| b | 10.6206 ± 0.0006 Å |
| c | 11.4612 ± 0.0007 Å |
| α | 82.126 ± 0.001° |
| β | 86.883 ± 0.001° |
| γ | 71.856 ± 0.001° |
| Cell volume | 947.52 ± 0.1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7214444.cif |
| 116181 | 2014-06-07 | cif/ Updating files of 7214441, 7214442, 7214443, 7214444, 7214445, 7214446, 7214447, 7214448, 7214449 Original log message: Adding full bibliography for 7214441--7214449.cif. |
7214444.cif |
| 109639 | 2014-04-17 | cif/ Adding structures of 7214441, 7214442, 7214443, 7214444, 7214445, 7214446, 7214447, 7214448, 7214449 via cif-deposit CGI script. |
7214444.cif |
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Users of the data should acknowledge the original authors of the
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