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Information card for entry 2019475
Preview
| Coordinates | 2019475.cif |
|---|---|
| Structure factors | 2019475.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Phenyl-1,10-phenanthrolin-1-ium bromide dihydrate |
|---|---|
| Formula | C18 H17 Br N2 O2 |
| Calculated formula | C18 H17 Br N2 O2 |
| SMILES | [nH+]1cccc2c1c1nc(ccc1cc2)c1ccccc1.[Br-].O.O |
| 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 | 7.2285 ± 0.0011 Å |
| b | 19.897 ± 0.003 Å |
| c | 11.2322 ± 0.0016 Å |
| α | 90° |
| β | 97.283 ± 0.002° |
| γ | 90° |
| Cell volume | 1602.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0684 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019475.cif 2019475.hkl |
| 181864 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019475.cif 2019475.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. |
2019475.cif 2019475.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. |
2019475.cif 2019475.hkl |
| 110633 | 2014-04-19 | cif/ hkl/ Adding structures of 2019471, 2019472, 2019473, 2019474, 2019475, 2019476, 2019477, 2019478 via cif-deposit CGI script. |
2019475.cif 2019475.hkl |
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Users of the data should acknowledge the original authors of the
structural data.