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Information card for entry 2239297
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| Coordinates | 2239297.cif |
|---|---|
| Structure factors | 2239297.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-[1-(4-Bromophenyl)-2-nitroethyl]hexanoic acid |
|---|---|
| Formula | C14 H18 Br N O4 |
| Calculated formula | C14 H18 Br N O4 |
| SMILES | Brc1ccc([C@H](CN(=O)=O)[C@@H](C(=O)O)CCCC)cc1.Brc1ccc([C@@H](CN(=O)=O)[C@H](C(=O)O)CCCC)cc1 |
| Title of publication | 2-[1-(4-Bromophenyl)-2-nitroethyl]hexanoic acid |
| Authors of publication | Zhang, Yanpeng; Zhang, Can; Xia, Ai-Bao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o518 |
| a | 7.2825 ± 0.0011 Å |
| b | 8.785 ± 0.0013 Å |
| c | 13.026 ± 0.002 Å |
| α | 107.882 ± 0.003° |
| β | 93.156 ± 0.003° |
| γ | 101.555 ± 0.003° |
| Cell volume | 770.9 ± 0.2 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239297.cif 2239297.hkl |
| 181311 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/92. |
2239297.cif 2239297.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239297.cif 2239297.hkl |
| 109238 | 2014-04-10 | cif/ hkl/ Adding structures of 2239297 via cif-deposit CGI script. |
2239297.cif 2239297.hkl |
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