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Information card for entry 7218317
Preview
| Coordinates | 7218317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H13 B F I N2 O |
|---|---|
| Calculated formula | C20 H13 B F I N2 O |
| SMILES | c1ccc2cccc3c2[n]1[B](c1c(F)nccc1)(c1ccc(cc1)I)O3 |
| Title of publication | Effect of high pressure on the crystal structure and charge transport properties of the (2-fluoro-3-pyridyl)(4-iodophenyl)borinic 8-oxyquinolinate complex |
| Authors of publication | Wesela-Bauman, Grzegorz; Parsons, Simon; Serwatowski, Janusz; Woźniak, Krzysztof |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 47 |
| Pages of publication | 10780 |
| a | 6.3469 ± 0.0005 Å |
| b | 13.6039 ± 0.001 Å |
| c | 16.105 ± 0.003 Å |
| α | 90° |
| β | 90.549 ± 0.01° |
| γ | 90° |
| Cell volume | 1390.5 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Ambient diffracton pressure | 4882700 kPa |
| Number of distinct elements | 7 |
| 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for all reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.0417 |
| Weighted residual factors for all reflections included in the refinement | 0.0417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7218317.cif |
| 128368 | 2014-12-06 | cif/ Updating files of 7218311, 7218312, 7218313, 7218314, 7218315, 7218316, 7218317 Original log message: Adding full bibliography for 7218311--7218317.cif. |
7218317.cif |
| 124498 | 2014-10-03 | cif/ Adding structures of 7218311, 7218312, 7218313, 7218314, 7218315, 7218316, 7218317 via cif-deposit CGI script. |
7218317.cif |
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Users of the data should acknowledge the original authors of the
structural data.