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Information card for entry 1508832
Preview
| Coordinates | 1508832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H120 O12 Si8 |
|---|---|
| Calculated formula | C56 H120 O12 Si8 |
| SMILES | [Si]12(O[Si]3(O[Si]4(O[Si](O2)(O[Si]2(O[Si](O1)(O[Si](O3)(O[Si](O4)(O2)CCCCCCC)CCCCCCC)CCCCCCC)CCCCCCC)CCCCCCC)CCCCCCC)CCCCCCC)CCCCCCC |
| 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 | 21.4407 ± 0.0004 Å |
| b | 21.4407 ± 0.0004 Å |
| c | 15.4535 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7104 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 85 |
| Hermann-Mauguin space group symbol | P 4/n :2 |
| Hall space group symbol | -P 4a |
| Residual factor for all reflections | 0.0981 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1508832.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508832.cif |
| 73991 | 2013-02-21 | cif/ Adding structures of 1508832, 1508833, 1508834, 1508835, 1508836, 1508837, 1508838 via cif-deposit CGI script. |
1508832.cif |
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Users of the data should acknowledge the original authors of the
structural data.