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Information card for entry 2241339
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| Coordinates | 2241339.cif |
|---|---|
| Structure factors | 2241339.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>E</i>,5<i>E</i>)-3,5-Bis[4-(diethylazaniumyl)benzylidene]-1-methyl- 4-oxopiperidin-1-ium |
|---|---|
| Formula | C28 H44 Cl3 N3 O3 |
| Calculated formula | C28 H44 Cl3 N3 O3 |
| Title of publication | Crystal structure of (3<i>E</i>,5<i>E</i>)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material |
| Authors of publication | Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N.; Shulaev, Vladimir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1513 - 1515 |
| a | 10.0933 ± 0.0005 Å |
| b | 12.0661 ± 0.0006 Å |
| c | 13.7576 ± 0.0006 Å |
| α | 97.759 ± 0.001° |
| β | 110.795 ± 0.001° |
| γ | 102.733 ± 0.001° |
| Cell volume | 1485.46 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203508 (current) | 2017-11-23 | cif/2/ Marking attached hydrogen atoms in entries 2000549, 2001283, 2003567, 2004002, 2005236, 2005902, 2005956, 2006560, 2007872, 2008243, 2009877, 2011209, 2011629, 2012865, 2015473, 2017104, 2100028, 2100558, 2102807, 2201073, 2201701, 2206573, 2231036, 2239624, 2241339. |
2241339.cif 2241339.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241339.cif 2241339.hkl |
| 170457 | 2015-11-22 | cif/ hkl/ Adding structures of 2241339 via cif-deposit CGI script. |
2241339.cif 2241339.hkl |
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