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Information card for entry 2239499
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| Coordinates | 2239499.cif |
|---|---|
| Structure factors | 2239499.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>E</i>,4<i>E</i>)-1,5-Bis[4-(diethylamino)phenyl]penta-1,4-dien-3-one |
|---|---|
| Formula | C25 H32 N2 O |
| Calculated formula | C25 H32 N2 O |
| SMILES | CCN(c1ccc(cc1)/C=C/C(=O)/C=C/c1ccc(cc1)N(CC)CC)CC |
| Title of publication | (1<i>E</i>,4<i>E</i>)-1,5-Bis[4-(diethylamino)phenyl]penta-1,4-dien-3-one |
| Authors of publication | Ruanwas, Pumsak; Chantrapromma, Suchada; Ghabbour, Hazem A.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o589 - o590 |
| a | 10.429 ± 0.0004 Å |
| b | 40.4773 ± 0.0016 Å |
| c | 10.8087 ± 0.0005 Å |
| α | 90° |
| β | 100.262 ± 0.0013° |
| γ | 90° |
| Cell volume | 4489.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1439 |
| Residual factor for significantly intense reflections | 0.0833 |
| Weighted residual factors for significantly intense reflections | 0.2237 |
| Weighted residual factors for all reflections included in the refinement | 0.2695 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239499.cif 2239499.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239499.cif 2239499.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239499.cif 2239499.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239499.cif 2239499.hkl |
| 111756 | 2014-04-27 | cif/ hkl/ Adding structures of 2239499 via cif-deposit CGI script. |
2239499.cif 2239499.hkl |
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Users of the data should acknowledge the original authors of the
structural data.