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Information card for entry 2019715
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| Coordinates | 2019715.cif |
|---|---|
| Structure factors | 2019715.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-Nitro-4-[(phenylselanyl)methyl]benzene |
|---|---|
| Formula | C13 H11 N O2 Se |
| Calculated formula | C13 H11 N O2 Se |
| SMILES | c1(ccc(cc1)C[Se]c1ccccc1)N(=O)=O |
| 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 | 7.4037 ± 0.0008 Å |
| b | 14.436 ± 0.0015 Å |
| c | 10.9253 ± 0.0012 Å |
| α | 90° |
| β | 90.706 ± 0.002° |
| γ | 90° |
| Cell volume | 1167.6 ± 0.2 Å3 |
| Cell temperature | 130 ± 0.2 K |
| Ambient diffraction temperature | 130 ± 0.2 K |
| Number of distinct elements | 5 |
| 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.206 |
| 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. |
2019715.cif 2019715.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. |
2019715.cif 2019715.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. |
2019715.cif 2019715.hkl |
| 126566 | 2014-11-07 | cif/ hkl/ Adding structures of 2019714, 2019715 via cif-deposit CGI script. |
2019715.cif 2019715.hkl |
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Users of the data should acknowledge the original authors of the
structural data.