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Information card for entry 4030416
Preview
| Coordinates | 4030416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H27 O3 P |
|---|---|
| Calculated formula | C24 H27 O3 P |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)[C@@H](OC)[C@@]1(O)[C@H]2C=C[C@@H]3C[C@H]2CC[C@H]13.P(=O)(c1ccccc1)(c1ccccc1)[C@H](OC)[C@]1(O)[C@@H]2C=C[C@H]3C[C@@H]2CC[C@@H]13 |
| 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 | 7.2398 ± 0.0004 Å |
| b | 9.5416 ± 0.0004 Å |
| c | 14.6831 ± 0.0009 Å |
| α | 90.04 ± 0.004° |
| β | 81.463 ± 0.005° |
| γ | 85.164 ± 0.004° |
| Cell volume | 999.4 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4030416.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. |
4030416.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. |
4030416.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. |
4030416.cif |
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Users of the data should acknowledge the original authors of the
structural data.