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Information card for entry 7206727
Preview
| Coordinates | 7206727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | potassium triphenylcyanoborate |
|---|---|
| Formula | C19 H16 B K N O0.5 |
| Calculated formula | C19 H16 B K N O0.5 |
| SMILES | [B](C#N)(c1ccccc1)(c1ccccc1)c1ccccc1.[K+].O |
| Title of publication | Crystal data behind efficient cesium recognition: triphenylcyanoborates of potassium, rubidium, and cesium |
| Authors of publication | Nazarenko, Alexander Y.; Nemykin, Victor N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 6352 |
| a | 17.1789 ± 0.0016 Å |
| b | 17.1789 ± 0.0016 Å |
| c | 11.4979 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3393.2 ± 0.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| 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 |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7206727.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7206727.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206727.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206727.cif |
| 29993 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206725, 7206726, 7206727 via cif-deposit CGI script. |
7206727.cif |
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Users of the data should acknowledge the original authors of the
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