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Information card for entry 4500797
Preview
| Coordinates | 4500797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104 H88 I12 O18 Si12 |
|---|---|
| Calculated formula | C104 H88 I12 O18 Si12 |
| SMILES | c1(ccc(cc1)I)[Si]12O[Si]3(c4ccc(I)cc4)O[Si]4(O[Si]5(O[Si](O1)(c1ccc(I)cc1)O[Si]1(O[Si]6(O[Si](O[Si](O3)(c3ccc(I)cc3)O[Si](O4)(c3ccc(cc3)I)O[Si](O6)(c3ccc(I)cc3)O[Si](O5)(O1)c1ccc(I)cc1)(O2)c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1)c1ccc(I)cc1.c1(cccc(c1)C)C.c1(cc(ccc1)C)C.c1(cccc(c1)C)C.c1(cc(ccc1)C)C |
| Title of publication | Halogen Bonding Motifs in Polyhedral Phenylsilsesquioxanes: Effects of Systematic Variations in Geometry or Substitution |
| Authors of publication | Roll, Mark F.; Kampf, Jeffrey W.; Laine, Richard M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 10 |
| Pages of publication | 4360 |
| a | 32.082 ± 0.009 Å |
| b | 14.704 ± 0.004 Å |
| c | 28.755 ± 0.008 Å |
| α | 90° |
| β | 118.438 ± 0.004° |
| γ | 90° |
| Cell volume | 11928 ± 6 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1064 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for significantly intense reflections | 0.2732 |
| Weighted residual factors for all reflections included in the refinement | 0.2885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179538 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/07. |
4500797.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500797.cif |
| 34636 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500795, 4500796, 4500797, 4500798, 4500799, 4500800 via cif-deposit CGI script. |
4500797.cif |
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