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Information card for entry 2019473
Preview
| Coordinates | 2019473.cif |
|---|---|
| Structure factors | 2019473.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Phenyl-1,10-phenanthrolin-1-ium trifluoromethanesulfonate |
|---|---|
| Formula | C19 H13 F3 N2 O3 S |
| Calculated formula | C19 H13 F3 N2 O3 S |
| SMILES | [nH+]1cccc2c1c1nc(ccc1cc2)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, complexes with gold(III) and copper(II), and an orthometallation product with palladium(II) |
| Authors of publication | Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Falcon, Roland; Stoltz, Kristen; Warren, John C.; Wiswell, Sara E.; Connick, William B.; Collins, Sibrina N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 260 - 266 |
| a | 7.6682 ± 0.0002 Å |
| b | 10.7446 ± 0.0004 Å |
| c | 11.1174 ± 0.0004 Å |
| α | 104.848 ± 0.002° |
| β | 95.687 ± 0.002° |
| γ | 100.439 ± 0.002° |
| Cell volume | 860.48 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019473.cif 2019473.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019473.cif 2019473.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019473.cif 2019473.hkl |
| 110633 | 2014-04-19 | cif/ hkl/ Adding structures of 2019471, 2019472, 2019473, 2019474, 2019475, 2019476, 2019477, 2019478 via cif-deposit CGI script. |
2019473.cif 2019473.hkl |
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Users of the data should acknowledge the original authors of the
structural data.