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Information card for entry 1501719
Preview
| Coordinates | 1501719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H23 B F24 N2 |
|---|---|
| Calculated formula | C42 H23 B F24 N2 |
| SMILES | [nH+]1ccccc1.n1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Geometry and spectral properties of the protonated homodimer of pyridine in the liquid and solid states. A combined NMR, X-ray diffraction and inelastic neutron scattering study. |
| Authors of publication | Kong, S.; Borissova, A. O.; Lesnichin, S. B.; Hartl, M.; Daemen, L. L.; Eckert, J.; Antipin, M. Yu; Shenderovich, I. G. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 27 |
| Pages of publication | 8041 - 8048 |
| a | 13.1238 ± 0.0014 Å |
| b | 18.615 ± 0.003 Å |
| c | 18.123 ± 0.003 Å |
| α | 90° |
| β | 100.884 ± 0.003° |
| γ | 90° |
| Cell volume | 4347.8 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2228 |
| Residual factor for significantly intense reflections | 0.1339 |
| Weighted residual factors for significantly intense reflections | 0.2342 |
| Weighted residual factors for all reflections included in the refinement | 0.2662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.345 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501719.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501719.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501719.cif |
| 35068 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501719 via cif-deposit CGI script. |
1501719.cif |
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Users of the data should acknowledge the original authors of the
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