Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019714
Preview
| Coordinates | 2019714.cif |
|---|---|
| Structure factors | 2019714.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methoxy-4-[(phenylselanyl)methyl]benzene |
|---|---|
| Formula | C14 H14 O Se |
| Calculated formula | C14 H14 O Se |
| SMILES | c1(ccc(cc1)C[Se]c1ccccc1)OC |
| Title of publication | The effects of σ~C{—~Se}‒π hyperconjugation in 1-methoxy- and 1-nitro-4-[(phenylselanyl)methyl]benzene |
| Authors of publication | White, Jonathan Michael; Blanc, Paul |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 27.53 ± 0.002 Å |
| b | 5.4713 ± 0.0005 Å |
| c | 7.9284 ± 0.0007 Å |
| α | 90° |
| β | 95.009 ± 0.002° |
| γ | 90° |
| Cell volume | 1189.65 ± 0.17 Å3 |
| Cell temperature | 130 ± 0.2 K |
| Ambient diffraction temperature | 130 ± 0.2 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019714.cif 2019714.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019714.cif 2019714.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019714.cif 2019714.hkl |
| 126566 | 2014-11-07 | cif/ hkl/ Adding structures of 2019714, 2019715 via cif-deposit CGI script. |
2019714.cif 2019714.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.