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Information card for entry 2020036
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| Coordinates | 2020036.cif |
|---|---|
| Structure factors | 2020036.hkl |
| Original IUCr paper | HTML |
| Common name | anisole |
|---|---|
| Chemical name | Methoxybenzene |
| Formula | C7 H8 O |
| Calculated formula | C7 H8 O |
| SMILES | O(c1ccccc1)C |
| Title of publication | Anisole at 100K: the first crystal structure determination |
| Authors of publication | Seidel, Rüdiger W.; Goddard, Richard |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| a | 13.4809 ± 0.0006 Å |
| b | 14.3767 ± 0.0007 Å |
| c | 6.2095 ± 0.0003 Å |
| α | 90° |
| β | 95.57 ± 0.001° |
| γ | 90° |
| Cell volume | 1197.79 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181870 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020036.cif 2020036.hkl |
| 141456 | 2015-07-09 | cif/ hkl/ Adding structures of 2020036 via cif-deposit CGI script. |
2020036.cif 2020036.hkl |
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Users of the data should acknowledge the original authors of the
structural data.