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Information card for entry 2018970
Preview
| Coordinates | 2018970.cif |
|---|---|
| Structure factors | 2018970.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2,6,6-Tetramethyl-4-oxopiperidinium hexafluorophosphate‒2-(pyridin-2-yl)-1,10-phenanthroline |
|---|---|
| Formula | C26 H29 F6 N4 O P |
| Calculated formula | C26 H29 F6 N4 O P |
| SMILES | n1cccc2c1c1nc(ccc1cc2)c1ncccc1.O=C1CC([NH2+]C(C1)(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | X-ray and synchrotron diffraction studies of 2-(pyridin-2-yl)-1,10-phenanthroline in the role of ligand for two copper polymorphs or hydrogen bonded with 2,2,6,6-tetramethyl-4-oxopiperidinium hexafluorophosphate |
| Authors of publication | Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Yeung, Bonnie M.; Connick, William B.; Collins, Sibrina N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 498 - 502 |
| a | 8.1051 ± 0.001 Å |
| b | 21.714 ± 0.003 Å |
| c | 14.4087 ± 0.0019 Å |
| α | 90° |
| β | 96.337 ± 0.003° |
| γ | 90° |
| Cell volume | 2520.4 ± 0.6 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 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 2/01/89. |
2018970.cif 2018970.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. |
2018970.cif 2018970.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018970.cif 2018970.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018970.cif 2018970.hkl |
| 86619 | 2013-07-11 | cif/ Adding structures of 2018968, 2018969, 2018970 via cif-deposit CGI script. |
2018970.cif |
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Users of the data should acknowledge the original authors of the
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