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Information card for entry 2240888
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| Coordinates | 2240888.cif |
|---|---|
| Structure factors | 2240888.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4'-{4-[(2,2,5,5-Tetramethyl-<i>N</i>-oxyl-3-pyrrolin-3-yl)ethynyl]phenyl}-2,2':6',2''-terpyridine |
|---|---|
| Formula | C31 H27 N4 O |
| Calculated formula | C31 H27 N4 O |
| SMILES | O=[N]1C(C(=CC1(C)C)C#Cc1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)(C)C |
| Title of publication | The crystal structure of 4'-{4-[(2,2,5,5-tetramethyl-<i>N</i>-oxyl-3-pyrrolin-3-yl)ethynyl]phenyl}-2,2':6',2''-terpyridine |
| Authors of publication | Meyer, Andreas; Wiecek, Jennifer; Schnakenburg, Gregor; Schiemann, Olav |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 870 - 874 |
| a | 18.5666 ± 0.0008 Å |
| b | 20.2009 ± 0.0009 Å |
| c | 6.7749 ± 0.0002 Å |
| α | 90° |
| β | 92.743 ± 0.003° |
| γ | 90° |
| Cell volume | 2538.1 ± 0.17 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| 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 | 0.1317 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.888 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240888.cif 2240888.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2240888.cif 2240888.hkl |
| 139827 | 2015-07-01 | cif/ hkl/ Adding structures of 2240888 via cif-deposit CGI script. |
2240888.cif 2240888.hkl |
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Users of the data should acknowledge the original authors of the
structural data.