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Information card for entry 2240386
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| Coordinates | 2240386.cif |
|---|---|
| Structure factors | 2240386.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-4-{4-[Ethyl(2-hydroxyethyl)amino]styryl}-1-methylpyridinium nitrate hemihydrate |
|---|---|
| Formula | C18 H24 N3 O4.5 |
| Calculated formula | C18 H24 N3 O4.5 |
| Title of publication | Crystal structure of (<i>E</i>)-4-{4-[ethyl(2-hydroxyethyl)amino]styryl}-1-methylpyridinium nitrate hemihydrate |
| Authors of publication | Zhang, Hui; Peng, Mu-Hua; Wang, Xiao-Juan; Li, Xiao-Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o111 - o112 |
| a | 15.5115 ± 0.0017 Å |
| b | 14.6022 ± 0.0016 Å |
| c | 16.4765 ± 0.0019 Å |
| α | 90° |
| β | 101.835 ± 0.001° |
| γ | 90° |
| Cell volume | 3652.6 ± 0.7 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1617 |
| Weighted residual factors for all reflections included in the refinement | 0.1767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240386.cif 2240386.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240386.cif 2240386.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240386.cif 2240386.hkl |
| 129658 | 2015-01-15 | cif/ hkl/ Adding structures of 2240386 via cif-deposit CGI script. |
2240386.cif 2240386.hkl |
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Users of the data should acknowledge the original authors of the
structural data.