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Information card for entry 1508837
Preview
| Coordinates | 1508837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H168 O12 Si8 |
|---|---|
| Calculated formula | C80 H168 O12 Si8 |
| SMILES | [Si]12(O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O[Si](O3)(O[Si](O2)(O1)CCCCCCCCCC)CCCCCCCCCC)(O4)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC |
| Title of publication | X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series ofn-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes |
| Authors of publication | El Aziz, Youssef; Bassindale, Alan R.; Taylor, Peter G.; Stephenson, Richard A.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William |
| Journal of publication | Macromolecules |
| Year of publication | 2013 |
| Journal volume | 46 |
| Journal issue | 3 |
| Pages of publication | 988 |
| a | 8.554 ± 0.005 Å |
| b | 9.232 ± 0.005 Å |
| c | 30.97 ± 0.018 Å |
| α | 97.556 ± 0.006° |
| β | 93.843 ± 0.006° |
| γ | 97.615 ± 0.006° |
| Cell volume | 2394 ± 2 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 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 | 0.1054 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.2182 |
| Weighted residual factors for all reflections included in the refinement | 0.2419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.6946 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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 1. |
1508837.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508837.cif |
| 73991 | 2013-02-21 | cif/ Adding structures of 1508832, 1508833, 1508834, 1508835, 1508836, 1508837, 1508838 via cif-deposit CGI script. |
1508837.cif |
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Users of the data should acknowledge the original authors of the
structural data.