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Information card for entry 4028962
Preview
| Coordinates | 4028962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 I4 N2 O4 |
|---|---|
| Calculated formula | C12 H11.5 I4 N2 O4 |
| SMILES | C1(=O)N(CCO1)CC(=C(\C(=C(CN1C(=O)OCC1)/I)I)I)\I |
| Title of publication | Synthesis, Structural Analysis, and Chiral Investigations of Some Atropisomers with EE-Tetrahalogeno-1,3-butadiene Core |
| Authors of publication | Piron, Flavia; Vanthuyne, Nicolas; Joulin, Bérangère; Naubron, Jean-Valère; Cismaş, Crina; Terec, Anamaria; Varga, Richard Attila; Roussel, Christian; Roncali, Jean; Grosu, Ion |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 23 |
| Pages of publication | 9062 - 9070 |
| a | 17.1722 ± 0.001 Å |
| b | 11.5894 ± 0.0007 Å |
| c | 19.7178 ± 0.0012 Å |
| α | 90° |
| β | 103.073 ± 0.001° |
| γ | 90° |
| Cell volume | 3822.4 ± 0.4 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4025078 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210088 (current) | 2018-08-23 | cif/4/02/ Updating the publication title in entries 4025076-4025078, 4028962. |
4028962.cif |
| 210087 | 2018-08-23 | cif/4/02/ Updating bibliography in entries 4025076-4025078, 4028962. Marking entry 4028962 as a duplicate of entry 4025078. |
4028962.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4028962.cif |
| 169182 | 2015-10-18 | cif/4: Fixing Z values and formulae |
4028962.cif |
| 99158 | 2014-01-30 | cif/ Adding structures of 4028962 via cif-deposit CGI script. |
4028962.cif |
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