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Information card for entry 4030417
Preview
| Coordinates | 4030417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 N4 O4 |
|---|---|
| Calculated formula | C17 H18 N4 O4 |
| SMILES | O=N(=O)c1c(NN=C[C@@H]2[C@@H]3C=C[C@H]4C[C@@H]3CC[C@@H]24)ccc(N(=O)=O)c1.O=N(=O)c1c(NN=C[C@H]2[C@H]3C=C[C@@H]4C[C@H]3CC[C@H]24)ccc(N(=O)=O)c1 |
| Title of publication | Synthetic Studies toward Polytwistane Hydrocarbon Nanorods. |
| Authors of publication | Olbrich, Martin; Mayer, Peter; Trauner, Dirk |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 4 |
| Pages of publication | 2042 - 2055 |
| a | 10.548 ± 0.0005 Å |
| b | 20.8588 ± 0.001 Å |
| c | 7.67 ± 0.0003 Å |
| α | 90° |
| β | 110.904 ± 0.002° |
| γ | 90° |
| Cell volume | 1576.47 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1401 |
| Residual factor for significantly intense reflections | 0.1035 |
| Weighted residual factors for significantly intense reflections | 0.2705 |
| Weighted residual factors for all reflections included in the refinement | 0.2965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030417.cif |
| 178483 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04. |
4030417.cif |
| 132922 | 2015-03-04 | cif/ Updating files of 4030407, 4030408, 4030409, 4030410, 4030411, 4030412, 4030413, 4030414, 4030415, 4030416, 4030417, 4030418 Original log message: Adding full bibliography for 4030407--4030418.cif. |
4030417.cif |
| 129238 | 2014-12-30 | cif/ Adding structures of 4030407, 4030408, 4030409, 4030410, 4030411, 4030412, 4030413, 4030414, 4030415, 4030416, 4030417, 4030418 via cif-deposit CGI script. |
4030417.cif |
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