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Information card for entry 7201113
Preview
| Coordinates | 7201113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H20 O4 |
|---|---|
| Calculated formula | C13 H20 O4 |
| SMILES | O1C2(OCC1)CC[C@H]1C3(OCCO3)CC[C@@H]2C1.O1C2(OCC1)CC[C@@H]1C3(OCCO3)CC[C@H]2C1 |
| Title of publication | Network analysis of bicyclo[3.3.1]nonanes: the diol, the dione and the acetal |
| Authors of publication | Wallentin, Carl-Johan; Orentas, Edvinas; Johnson, Magnus T.; Butkus, Eugenijus; Wendt, Ola F.; Öhrström, Lars; Wärnmark, Kenneth |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 9 |
| Pages of publication | 1837 |
| a | 11.4565 ± 0.0006 Å |
| b | 7.9243 ± 0.0004 Å |
| c | 13.7482 ± 0.0008 Å |
| α | 90° |
| β | 106.287 ± 0.006° |
| γ | 90° |
| Cell volume | 1198.04 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0745 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7201113.cif |
| 180342 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/11. |
7201113.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201113.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201113.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201113.cif |
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Users of the data should acknowledge the original authors of the
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