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Information card for entry 2241386
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| Coordinates | 2241386.cif |
|---|---|
| Structure factors | 2241386.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-(4-Methoxyphenoxy)benzaldehyde |
|---|---|
| Formula | C14 H12 O3 |
| Calculated formula | C14 H12 O3 |
| SMILES | O=Cc1ccc(Oc2ccc(OC)cc2)cc1 |
| Title of publication | Crystal structure of 4-(4-methoxyphenoxy)benzaldehyde |
| Authors of publication | Schäfer, Andreas; Iovkova-Berends, Ljuba; Gilke, Stefan; Kossmann, Paul; Preut, Hans; Hiersemann, Martin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1021 |
| a | 12.1297 ± 0.0007 Å |
| b | 7.6581 ± 0.0004 Å |
| c | 12.3577 ± 0.0007 Å |
| α | 90° |
| β | 103.769 ± 0.006° |
| γ | 90° |
| Cell volume | 1114.93 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241386.cif 2241386.hkl |
| 171467 | 2015-12-13 | cif/ hkl/ Adding structures of 2241386 via cif-deposit CGI script. |
2241386.cif 2241386.hkl |
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Users of the data should acknowledge the original authors of the
structural data.