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Information card for entry 8101680
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| Coordinates | 8101680.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 1,1,2,2-tetramethoxycarbonylethanol |
|---|---|
| Formula | C10 H14 O9 |
| Calculated formula | C10 H14 O9 |
| SMILES | OC(C(=O)OC)(C(=O)OC)C(C(=O)OC)C(=O)OC |
| Title of publication | Crystal structure of 1,1,2,2-tetramethoxycarbonylethanol, C~2~H(CH~3~OCO) ~4~OH |
| Authors of publication | K. Peters; E.-M. Peters; U. Linker; T. Linker |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 19 - 20 |
| a | 15.801 ± 0.001 Å |
| b | 7.92 ± 0.001 Å |
| c | 21.055 ± 0.002 Å |
| α | 90° |
| β | 101.31 ± 0.01° |
| γ | 90° |
| Cell volume | 2583.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101680.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101680.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101680.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101680.cif |
| 12419 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101680 via cif-deposit CGI script. |
8101680.cif |
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Users of the data should acknowledge the original authors of the
structural data.