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Information card for entry 2240845
Preview
| Coordinates | 2240845.cif |
|---|---|
| Structure factors | 2240845.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-4,4'-(But-2-ene-1,4-diyl)bis(2-methoxyphenol) |
|---|---|
| Formula | C18 H20 O4 |
| Calculated formula | C18 H20 O4 |
| SMILES | c1(cc(C/C=C/Cc2cc(c(O)cc2)OC)ccc1O)OC |
| Title of publication | Crystal structure of (<i>E</i>)-4,4'-(but-2-ene-1,4-diyl)bis(2-methoxyphenol) |
| Authors of publication | Knight, Kyle S.; Carey, Patrick J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o500 |
| a | 4.8846 ± 0.0002 Å |
| b | 10.7002 ± 0.0004 Å |
| c | 29.5666 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1545.33 ± 0.1 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198.15 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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 |
2240845.cif 2240845.hkl |
| 139439 | 2015-06-20 | cif/ hkl/ Adding structures of 2240845 via cif-deposit CGI script. |
2240845.cif 2240845.hkl |
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Users of the data should acknowledge the original authors of the
structural data.